Molecule SMILES: CC1(O)C2CC2C1=NO
Rotational constants A, B, C (GHz): 2.44699, 1.59064, 1.25884
Dipole moment mu (Debye): 0.7626
Isotropic polarizability alpha (Bohr^3): 75.32
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0058
HOMO-LUMO gap (Hartree): 0.2418
Electronic spatial extent r2 (Bohr^2): 1058.5063
Zero-point vibrational energy (Hartree): 0.145828
Internal energy at 0 K (Hartree): -439.011703
Internal energy at 298.15 K (Hartree): -439.002948
Enthalpy at 298.15 K (Hartree): -439.002004
Free energy at 298.15 K (Hartree): -439.044448
Heat capacity at 298.15 K (cal/mol K): 34.179
Atomization energy at 0 K (kcal/mol): -1704.0603028551
Atomization energy at 298.15 K (kcal/mol): -1714.5641760061
Atomization enthalpy at 298.15 K (kcal/mol): -1724.640088019
Atomization free energy at 298.15 K (kcal/mol): -1581.4745371781