Molecule SMILES: CC1C(C)C(=NO)C1O
Rotational constants A, B, C (GHz): 2.12825, 1.51126, 1.03841
Dipole moment mu (Debye): 1.0154
Isotropic polarizability alpha (Bohr^3): 78.21
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.002
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 1212.9538
Zero-point vibrational energy (Hartree): 0.168609
Internal energy at 0 K (Hartree): -440.235
Internal energy at 298.15 K (Hartree): -440.225059
Enthalpy at 298.15 K (Hartree): -440.224115
Free energy at 298.15 K (Hartree): -440.269469
Heat capacity at 298.15 K (cal/mol K): 37.044
Atomization energy at 0 K (kcal/mol): -1843.8385601141
Atomization energy at 298.15 K (kcal/mol): -1855.375313079
Atomization enthalpy at 298.15 K (kcal/mol): -1866.637217102
Atomization free energy at 298.15 K (kcal/mol): -1708.9636581811