Molecule SMILES: COC(C)C12CN1CC2
Rotational constants A, B, C (GHz): 3.34815, 1.12222, 0.98129
Dipole moment mu (Debye): 2.1976
Isotropic polarizability alpha (Bohr^3): 82.64
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.3038
Electronic spatial extent r2 (Bohr^2): 1314.959
Zero-point vibrational energy (Hartree): 0.193073
Internal energy at 0 K (Hartree): -404.292426
Internal energy at 298.15 K (Hartree): -404.282823
Enthalpy at 298.15 K (Hartree): -404.281879
Free energy at 298.15 K (Hartree): -404.327461
Heat capacity at 298.15 K (cal/mol K): 35.599
Atomization energy at 0 K (kcal/mol): -2016.207124797
Atomization energy at 298.15 K (kcal/mol): -2029.7337088011
Atomization enthalpy at 298.15 K (kcal/mol): -2042.181604834
Atomization free energy at 298.15 K (kcal/mol): -1868.5724548581