Molecule SMILES: CC1CC(O)C(C1)=NO
Rotational constants A, B, C (GHz): 3.16009, 1.11594, 0.87648
Dipole moment mu (Debye): 1.2089
Isotropic polarizability alpha (Bohr^3): 78.38
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): -0.0016
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 1341.9085
Zero-point vibrational energy (Hartree): 0.170391
Internal energy at 0 K (Hartree): -440.263978
Internal energy at 298.15 K (Hartree): -440.25481
Enthalpy at 298.15 K (Hartree): -440.253866
Free energy at 298.15 K (Hartree): -440.297621
Heat capacity at 298.15 K (cal/mol K): 35.27
Atomization energy at 0 K (kcal/mol): -1862.0225159161
Atomization energy at 298.15 K (kcal/mol): -1874.0443333381
Atomization enthalpy at 298.15 K (kcal/mol): -1885.3062373611
Atomization free energy at 298.15 K (kcal/mol): -1726.629291549