Molecule SMILES: CC1CC(C=O)C(=N)O1
Rotational constants A, B, C (GHz): 1.90505, 1.82071, 1.18263
Dipole moment mu (Debye): 2.3597
Isotropic polarizability alpha (Bohr^3): 73.31
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): -0.0349
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 1097.8497
Zero-point vibrational energy (Hartree): 0.147531
Internal energy at 0 K (Hartree): -439.125329
Internal energy at 298.15 K (Hartree): -439.116682
Enthalpy at 298.15 K (Hartree): -439.115738
Free energy at 298.15 K (Hartree): -439.159244
Heat capacity at 298.15 K (cal/mol K): 31.591
Atomization energy at 0 K (kcal/mol): -1775.3616404891
Atomization energy at 298.15 K (kcal/mol): -1785.9332846121
Atomization enthalpy at 298.15 K (kcal/mol): -1796.0091966251
Atomization free energy at 298.15 K (kcal/mol): -1653.5100603421