Molecule SMILES: C1CC12COCC2=NO
Rotational constants A, B, C (GHz): 2.30863, 1.58796, 1.04052
Dipole moment mu (Debye): 1.2061
Isotropic polarizability alpha (Bohr^3): 75.87
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.2387
Electronic spatial extent r2 (Bohr^2): 1150.1796
Zero-point vibrational energy (Hartree): 0.147471
Internal energy at 0 K (Hartree): -439.031915
Internal energy at 298.15 K (Hartree): -439.023551
Enthalpy at 298.15 K (Hartree): -439.022606
Free energy at 298.15 K (Hartree): -439.065008
Heat capacity at 298.15 K (cal/mol K): 31.698
Atomization energy at 0 K (kcal/mol): -1716.7435147631
Atomization energy at 298.15 K (kcal/mol): -1727.492743933
Atomization enthalpy at 298.15 K (kcal/mol): -1737.568028437
Atomization free energy at 298.15 K (kcal/mol): -1594.376122218