Molecule SMILES: CC1NC1C1OC1(C)C
Rotational constants A, B, C (GHz): 3.25575, 0.9325, 0.85461
Dipole moment mu (Debye): 1.6504
Isotropic polarizability alpha (Bohr^3): 84.12
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.3189
Electronic spatial extent r2 (Bohr^2): 1490.4094
Zero-point vibrational energy (Hartree): 0.191779
Internal energy at 0 K (Hartree): -404.316029
Internal energy at 298.15 K (Hartree): -404.305761
Enthalpy at 298.15 K (Hartree): -404.304817
Free energy at 298.15 K (Hartree): -404.35174
Heat capacity at 298.15 K (cal/mol K): 37.755
Atomization energy at 0 K (kcal/mol): -2031.018219724
Atomization energy at 298.15 K (kcal/mol): -2044.1275102431
Atomization enthalpy at 298.15 K (kcal/mol): -2056.575406276
Atomization free energy at 298.15 K (kcal/mol): -1883.807745869