Molecule SMILES: CC1CC(=N)OC1(C)C
Rotational constants A, B, C (GHz): 2.18038, 1.5131, 1.22768
Dipole moment mu (Debye): 3.3672
Isotropic polarizability alpha (Bohr^3): 83
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0347
HOMO-LUMO gap (Hartree): 0.2842
Electronic spatial extent r2 (Bohr^2): 1170.1752
Zero-point vibrational energy (Hartree): 0.19366
Internal energy at 0 K (Hartree): -404.392146
Internal energy at 298.15 K (Hartree): -404.382761
Enthalpy at 298.15 K (Hartree): -404.381817
Free energy at 298.15 K (Hartree): -404.425685
Heat capacity at 298.15 K (cal/mol K): 36.724
Atomization energy at 0 K (kcal/mol): -2078.7823222771
Atomization energy at 298.15 K (kcal/mol): -2092.4457032431
Atomization enthalpy at 298.15 K (kcal/mol): -2104.893599276
Atomization free energy at 298.15 K (kcal/mol): -1930.208898874