Molecule SMILES: CCC1CC1(CO)C=O
Rotational constants A, B, C (GHz): 2.17673, 1.09672, 0.83196
Dipole moment mu (Debye): 2.9281
Isotropic polarizability alpha (Bohr^3): 80.56
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0219
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 1460.0077
Zero-point vibrational energy (Hartree): 0.180148
Internal energy at 0 K (Hartree): -424.225925
Internal energy at 298.15 K (Hartree): -424.215529
Enthalpy at 298.15 K (Hartree): -424.214584
Free energy at 298.15 K (Hartree): -424.261758
Heat capacity at 298.15 K (cal/mol K): 37.195
Atomization energy at 0 K (kcal/mol): -1986.7480872831
Atomization energy at 298.15 K (kcal/mol): -1998.8885039061
Atomization enthalpy at 298.15 K (kcal/mol): -2010.742776425
Atomization free energy at 298.15 K (kcal/mol): -1846.3517336591