Molecule SMILES: CCC12CC(O1)C2=NO
Rotational constants A, B, C (GHz): 2.37057, 1.38422, 1.04582
Dipole moment mu (Debye): 1.5302
Isotropic polarizability alpha (Bohr^3): 76.67
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2555
Electronic spatial extent r2 (Bohr^2): 1200.1848
Zero-point vibrational energy (Hartree): 0.145357
Internal energy at 0 K (Hartree): -438.966841
Internal energy at 298.15 K (Hartree): -438.957927
Enthalpy at 298.15 K (Hartree): -438.956983
Free energy at 298.15 K (Hartree): -439.000619
Heat capacity at 298.15 K (cal/mol K): 33.239
Atomization energy at 0 K (kcal/mol): -1675.9089940971
Atomization energy at 298.15 K (kcal/mol): -1686.313093317
Atomization enthalpy at 298.15 K (kcal/mol): -1696.38900533
Atomization free energy at 298.15 K (kcal/mol): -1553.971445217