Molecule SMILES: CC(CN1CC1C)C=O
Rotational constants A, B, C (GHz): 2.80274, 0.9249, 0.74853
Dipole moment mu (Debye): 2.0249
Isotropic polarizability alpha (Bohr^3): 83.63
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.2066
Electronic spatial extent r2 (Bohr^2): 1567.7357
Zero-point vibrational energy (Hartree): 0.191331
Internal energy at 0 K (Hartree): -404.330976
Internal energy at 298.15 K (Hartree): -404.320539
Enthalpy at 298.15 K (Hartree): -404.319595
Free energy at 298.15 K (Hartree): -404.367317
Heat capacity at 298.15 K (cal/mol K): 37.35
Atomization energy at 0 K (kcal/mol): -2040.3975967471
Atomization energy at 298.15 K (kcal/mol): -2053.4008382451
Atomization enthalpy at 298.15 K (kcal/mol): -2065.848734278
Atomization free energy at 298.15 K (kcal/mol): -1893.5824535621