Molecule SMILES: CC1CCC(CO1)=NO
Rotational constants A, B, C (GHz): 3.69022, 1.01772, 0.85254
Dipole moment mu (Debye): 1.1989
Isotropic polarizability alpha (Bohr^3): 79.77
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.25
Electronic spatial extent r2 (Bohr^2): 1376.5315
Zero-point vibrational energy (Hartree): 0.170924
Internal energy at 0 K (Hartree): -440.259339
Internal energy at 298.15 K (Hartree): -440.250423
Enthalpy at 298.15 K (Hartree): -440.249479
Free energy at 298.15 K (Hartree): -440.292813
Heat capacity at 298.15 K (cal/mol K): 34.154
Atomization energy at 0 K (kcal/mol): -1859.1115016651
Atomization energy at 298.15 K (kcal/mol): -1871.2914513551
Atomization enthalpy at 298.15 K (kcal/mol): -1882.5533553781
Atomization free energy at 298.15 K (kcal/mol): -1723.6122282771