Molecule SMILES: C1CC(=NO)C1
Rotational constants A, B, C (GHz): 9.1832, 2.53155, 2.06117
Dipole moment mu (Debye): 0.8763
Isotropic polarizability alpha (Bohr^3): 53.48
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0074
HOMO-LUMO gap (Hartree): 0.2479
Electronic spatial extent r2 (Bohr^2): 599.0421
Zero-point vibrational energy (Hartree): 0.107557
Internal energy at 0 K (Hartree): -286.438084
Internal energy at 298.15 K (Hartree): -286.4319
Enthalpy at 298.15 K (Hartree): -286.430956
Free energy at 298.15 K (Hartree): -286.468514
Heat capacity at 298.15 K (cal/mol K): 21.872
Atomization energy at 0 K (kcal/mol): -1192.671843305
Atomization energy at 298.15 K (kcal/mol): -1200.345023357
Atomization enthalpy at 298.15 K (kcal/mol): -1207.457837872
Atomization free energy at 298.15 K (kcal/mol): -1109.641734952