Molecule SMILES: CC1CC(C=O)C1=NO
Rotational constants A, B, C (GHz): 1.76734, 1.62514, 1.02168
Dipole moment mu (Debye): 2.2231
Isotropic polarizability alpha (Bohr^3): 76.64
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0271
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1215.4439
Zero-point vibrational energy (Hartree): 0.145005
Internal energy at 0 K (Hartree): -439.045279
Internal energy at 298.15 K (Hartree): -439.035791
Enthalpy at 298.15 K (Hartree): -439.034847
Free energy at 298.15 K (Hartree): -439.080681
Heat capacity at 298.15 K (cal/mol K): 33.889
Atomization energy at 0 K (kcal/mol): -1725.1295450391
Atomization energy at 298.15 K (kcal/mol): -1735.1734540931
Atomization enthalpy at 298.15 K (kcal/mol): -1745.2493661061
Atomization free energy at 298.15 K (kcal/mol): -1604.2110707751