Molecule SMILES: CCC1CC(=O)C(=N)O1
Rotational constants A, B, C (GHz): 3.26876, 1.11353, 0.86228
Dipole moment mu (Debye): 4.8488
Isotropic polarizability alpha (Bohr^3): 75.26
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): -0.0665
HOMO-LUMO gap (Hartree): 0.1894
Electronic spatial extent r2 (Bohr^2): 1331.3517
Zero-point vibrational energy (Hartree): 0.147082
Internal energy at 0 K (Hartree): -439.124951
Internal energy at 298.15 K (Hartree): -439.116172
Enthalpy at 298.15 K (Hartree): -439.115228
Free energy at 298.15 K (Hartree): -439.159118
Heat capacity at 298.15 K (cal/mol K): 32.138
Atomization energy at 0 K (kcal/mol): -1775.1244420871
Atomization energy at 298.15 K (kcal/mol): -1785.613255022
Atomization enthalpy at 298.15 K (kcal/mol): -1795.689167035
Atomization free energy at 298.15 K (kcal/mol): -1653.430994208