Molecule SMILES: CC1CC(=NO)C1O
Rotational constants A, B, C (GHz): 3.13885, 1.56976, 1.26188
Dipole moment mu (Debye): 1.3799
Isotropic polarizability alpha (Bohr^3): 68.17
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): -0.0017
HOMO-LUMO gap (Hartree): 0.2454
Electronic spatial extent r2 (Bohr^2): 1002.2987
Zero-point vibrational energy (Hartree): 0.140402
Internal energy at 0 K (Hartree): -400.944263
Internal energy at 298.15 K (Hartree): -400.935637
Enthalpy at 298.15 K (Hartree): -400.934692
Free energy at 298.15 K (Hartree): -400.97731
Heat capacity at 298.15 K (cal/mol K): 31.607
Atomization energy at 0 K (kcal/mol): -1565.589146843
Atomization energy at 298.15 K (kcal/mol): -1575.284788402
Atomization enthalpy at 298.15 K (kcal/mol): -1584.76770441
Atomization free energy at 298.15 K (kcal/mol): -1452.320007289