Molecule SMILES: CC1C(O)C2CN2C1C
Rotational constants A, B, C (GHz): 2.20251, 1.74609, 1.34109
Dipole moment mu (Debye): 2.195
Isotropic polarizability alpha (Bohr^3): 80.46
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): 0.0591
HOMO-LUMO gap (Hartree): 0.2793
Electronic spatial extent r2 (Bohr^2): 1081.3195
Zero-point vibrational energy (Hartree): 0.194915
Internal energy at 0 K (Hartree): -404.326579
Internal energy at 298.15 K (Hartree): -404.317702
Enthalpy at 298.15 K (Hartree): -404.316758
Free energy at 298.15 K (Hartree): -404.359419
Heat capacity at 298.15 K (cal/mol K): 35.39
Atomization energy at 0 K (kcal/mol): -2037.638439674
Atomization energy at 298.15 K (kcal/mol): -2051.620595212
Atomization enthalpy at 298.15 K (kcal/mol): -2064.068491245
Atomization free energy at 298.15 K (kcal/mol): -1888.62638748