Molecule SMILES: CC1C2N1C(C)(C)C2=O
Rotational constants A, B, C (GHz): 2.21785, 1.59881, 1.38861
Dipole moment mu (Debye): 2.0241
Isotropic polarizability alpha (Bohr^3): 79.72
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.2117
Electronic spatial extent r2 (Bohr^2): 1080.5898
Zero-point vibrational energy (Hartree): 0.16885
Internal energy at 0 K (Hartree): -403.127288
Internal energy at 298.15 K (Hartree): -403.117963
Enthalpy at 298.15 K (Hartree): -403.117019
Free energy at 298.15 K (Hartree): -403.160778
Heat capacity at 298.15 K (cal/mol K): 35.32
Atomization energy at 0 K (kcal/mol): -1912.9241634691
Atomization energy at 298.15 K (kcal/mol): -1924.848089487
Atomization enthalpy at 298.15 K (kcal/mol): -1936.10999351
Atomization free energy at 298.15 K (kcal/mol): -1777.690953897