Molecule SMILES: CC1(CC(=NO)C1)C
Rotational constants A, B, C (GHz): 4.40233, 1.16027, 1.15896
Dipole moment mu (Debye): 1.016
Isotropic polarizability alpha (Bohr^3): 75.8
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0087
HOMO-LUMO gap (Hartree): 0.2484
Electronic spatial extent r2 (Bohr^2): 1136.4623
Zero-point vibrational energy (Hartree): 0.163096
Internal energy at 0 K (Hartree): -365.021781
Internal energy at 298.15 K (Hartree): -365.012945
Enthalpy at 298.15 K (Hartree): -365.012001
Free energy at 298.15 K (Hartree): -365.055973
Heat capacity at 298.15 K (cal/mol K): 33.286
Atomization energy at 0 K (kcal/mol): -1750.565622354
Atomization energy at 298.15 K (kcal/mol): -1761.9072200201
Atomization enthalpy at 298.15 K (kcal/mol): -1772.576755547
Atomization free energy at 298.15 K (kcal/mol): -1624.9000425051