Molecule SMILES: CN1C2CC1C(=O)C=C2
Rotational constants A, B, C (GHz): 2.79189, 1.62409, 1.31384
Dipole moment mu (Debye): 3.8432
Isotropic polarizability alpha (Bohr^3): 77.92
HOMO energy (Hartree): -0.2156
LUMO energy (Hartree): -0.0511
HOMO-LUMO gap (Hartree): 0.1645
Electronic spatial extent r2 (Bohr^2): 1020.6846
Zero-point vibrational energy (Hartree): 0.148925
Internal energy at 0 K (Hartree): -401.935666
Internal energy at 298.15 K (Hartree): -401.928194
Enthalpy at 298.15 K (Hartree): -401.92725
Free energy at 298.15 K (Hartree): -401.967263
Heat capacity at 298.15 K (cal/mol K): 29.781
Atomization energy at 0 K (kcal/mol): -1793.0222537851
Atomization energy at 298.15 K (kcal/mol): -1804.3318484921
Atomization enthalpy at 298.15 K (kcal/mol): -1814.407760505
Atomization free energy at 298.15 K (kcal/mol): -1669.972131448