Molecule SMILES: CC(C)C12CC1C1CN21
Rotational constants A, B, C (GHz): 3.08798, 1.32665, 1.12503
Dipole moment mu (Debye): 1.24
Isotropic polarizability alpha (Bohr^3): 85.47
HOMO energy (Hartree): -0.2163
LUMO energy (Hartree): 0.0744
HOMO-LUMO gap (Hartree): 0.2907
Electronic spatial extent r2 (Bohr^2): 1194.332
Zero-point vibrational energy (Hartree): 0.193621
Internal energy at 0 K (Hartree): -367.132872
Internal energy at 298.15 K (Hartree): -367.124072
Enthalpy at 298.15 K (Hartree): -367.123128
Free energy at 298.15 K (Hartree): -367.16597
Heat capacity at 298.15 K (cal/mol K): 35.032
Atomization energy at 0 K (kcal/mol): -2052.7614065741
Atomization energy at 298.15 K (kcal/mol): -2066.7925078141
Atomization enthalpy at 298.15 K (kcal/mol): -2079.240403847
Atomization free energy at 298.15 K (kcal/mol): -1904.1672753741