Molecule SMILES: CC(C)(C)C12CN1CC2
Rotational constants A, B, C (GHz): 2.61351, 1.34684, 1.23391
Dipole moment mu (Debye): 1.4918
Isotropic polarizability alpha (Bohr^3): 88.12
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3038
Electronic spatial extent r2 (Bohr^2): 1199.0661
Zero-point vibrational energy (Hartree): 0.216556
Internal energy at 0 K (Hartree): -368.379214
Internal energy at 298.15 K (Hartree): -368.369547
Enthalpy at 298.15 K (Hartree): -368.368603
Free energy at 298.15 K (Hartree): -368.413019
Heat capacity at 298.15 K (cal/mol K): 38.157
Atomization energy at 0 K (kcal/mol): -2207.0006087381
Atomization energy at 298.15 K (kcal/mol): -2222.2647651631
Atomization enthalpy at 298.15 K (kcal/mol): -2235.898653206
Atomization free energy at 298.15 K (kcal/mol): -2045.4791646291