Molecule SMILES: CC1C2C1C(=O)CN2C
Rotational constants A, B, C (GHz): 2.20768, 1.64169, 1.24515
Dipole moment mu (Debye): 3.2332
Isotropic polarizability alpha (Bohr^3): 79.71
HOMO energy (Hartree): -0.2092
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.1936
Electronic spatial extent r2 (Bohr^2): 1104.0036
Zero-point vibrational energy (Hartree): 0.1707
Internal energy at 0 K (Hartree): -403.149812
Internal energy at 298.15 K (Hartree): -403.14102
Enthalpy at 298.15 K (Hartree): -403.140076
Free energy at 298.15 K (Hartree): -403.183047
Heat capacity at 298.15 K (cal/mol K): 33.316
Atomization energy at 0 K (kcal/mol): -1927.0581761851
Atomization energy at 298.15 K (kcal/mol): -1939.3165645001
Atomization enthalpy at 298.15 K (kcal/mol): -1950.578468523
Atomization free energy at 298.15 K (kcal/mol): -1791.664951818