Molecule SMILES: CC1(O)CC2C3NC3C12
Rotational constants A, B, C (GHz): 3.09857, 1.5016, 1.33691
Dipole moment mu (Debye): 1.3818
Isotropic polarizability alpha (Bohr^3): 77.9
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.299
Electronic spatial extent r2 (Bohr^2): 1034.9813
Zero-point vibrational energy (Hartree): 0.170898
Internal energy at 0 K (Hartree): -403.076787
Internal energy at 298.15 K (Hartree): -403.068779
Enthalpy at 298.15 K (Hartree): -403.067834
Free energy at 298.15 K (Hartree): -403.108597
Heat capacity at 298.15 K (cal/mol K): 32.965
Atomization energy at 0 K (kcal/mol): -1881.2343314601
Atomization energy at 298.15 K (kcal/mol): -1893.984686831
Atomization enthalpy at 298.15 K (kcal/mol): -1905.245963345
Atomization free energy at 298.15 K (kcal/mol): -1744.946906768