Molecule SMILES: CC1CC(=O)C(C1)=NO
Rotational constants A, B, C (GHz): 3.28586, 1.13336, 0.86991
Dipole moment mu (Debye): 2.7298
Isotropic polarizability alpha (Bohr^3): 78.03
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): -0.0647
HOMO-LUMO gap (Hartree): 0.1663
Electronic spatial extent r2 (Bohr^2): 1314.4605
Zero-point vibrational energy (Hartree): 0.146764
Internal energy at 0 K (Hartree): -439.07643
Internal energy at 298.15 K (Hartree): -439.067692
Enthalpy at 298.15 K (Hartree): -439.066748
Free energy at 298.15 K (Hartree): -439.109906
Heat capacity at 298.15 K (cal/mol K): 32.884
Atomization energy at 0 K (kcal/mol): -1744.6770778981
Atomization energy at 298.15 K (kcal/mol): -1755.1916187021
Atomization enthalpy at 298.15 K (kcal/mol): -1765.2675307151
Atomization free energy at 298.15 K (kcal/mol): -1622.5500213001