Molecule SMILES: CC1C(C)C1C(C)=NO
Rotational constants A, B, C (GHz): 2.29496, 1.10217, 1.05702
Dipole moment mu (Debye): 0.4815
Isotropic polarizability alpha (Bohr^3): 86.79
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.2348
Electronic spatial extent r2 (Bohr^2): 1344.451
Zero-point vibrational energy (Hartree): 0.191416
Internal energy at 0 K (Hartree): -404.305202
Internal energy at 298.15 K (Hartree): -404.294341
Enthalpy at 298.15 K (Hartree): -404.293397
Free energy at 298.15 K (Hartree): -404.341953
Heat capacity at 298.15 K (cal/mol K): 39.187
Atomization energy at 0 K (kcal/mol): -2024.2241797811
Atomization energy at 298.15 K (kcal/mol): -2036.9613574631
Atomization enthalpy at 298.15 K (kcal/mol): -2049.409253496
Atomization free energy at 298.15 K (kcal/mol): -1877.6663152861