Molecule SMILES: CC1C(CC11CO1)=NO
Rotational constants A, B, C (GHz): 3.03071, 1.13328, 0.90672
Dipole moment mu (Debye): 1.4117
Isotropic polarizability alpha (Bohr^3): 76.45
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0014
HOMO-LUMO gap (Hartree): 0.2468
Electronic spatial extent r2 (Bohr^2): 1284.591
Zero-point vibrational energy (Hartree): 0.145054
Internal energy at 0 K (Hartree): -439.01091
Internal energy at 298.15 K (Hartree): -439.001875
Enthalpy at 298.15 K (Hartree): -439.000931
Free energy at 298.15 K (Hartree): -439.044874
Heat capacity at 298.15 K (cal/mol K): 33.59
Atomization energy at 0 K (kcal/mol): -1703.5626882181
Atomization energy at 298.15 K (kcal/mol): -1713.8908588491
Atomization enthalpy at 298.15 K (kcal/mol): -1723.966770862
Atomization free energy at 298.15 K (kcal/mol): -1581.7418560121