Molecule SMILES: CC1OC2CC1C2=NO
Rotational constants A, B, C (GHz): 2.67421, 1.40816, 1.20598
Dipole moment mu (Debye): 1.4113
Isotropic polarizability alpha (Bohr^3): 76.07
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 1101.3278
Zero-point vibrational energy (Hartree): 0.147451
Internal energy at 0 K (Hartree): -439.012904
Internal energy at 298.15 K (Hartree): -439.004842
Enthalpy at 298.15 K (Hartree): -439.003898
Free energy at 298.15 K (Hartree): -439.045348
Heat capacity at 298.15 K (cal/mol K): 31.43
Atomization energy at 0 K (kcal/mol): -1704.8139411641
Atomization energy at 298.15 K (kcal/mol): -1715.7526780521
Atomization enthalpy at 298.15 K (kcal/mol): -1725.828590065
Atomization free energy at 298.15 K (kcal/mol): -1582.0392952781