Molecule SMILES: O=CC1C2CC(=O)CN12
Rotational constants A, B, C (GHz): 2.63135, 1.70975, 1.42441
Dipole moment mu (Debye): 3.8549
Isotropic polarizability alpha (Bohr^3): 69.67
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0503
HOMO-LUMO gap (Hartree): 0.1862
Electronic spatial extent r2 (Bohr^2): 946.7585
Zero-point vibrational energy (Hartree): 0.12394
Internal energy at 0 K (Hartree): -437.889494
Internal energy at 298.15 K (Hartree): -437.881939
Enthalpy at 298.15 K (Hartree): -437.880995
Free energy at 298.15 K (Hartree): -437.921641
Heat capacity at 298.15 K (cal/mol K): 28.655
Atomization energy at 0 K (kcal/mol): -1627.7156753881
Atomization energy at 298.15 K (kcal/mol): -1637.195453851
Atomization enthalpy at 298.15 K (kcal/mol): -1646.085373854
Atomization free energy at 298.15 K (kcal/mol): -1518.1256211011