Molecule SMILES: CCC(O)C1CC1C=O
Rotational constants A, B, C (GHz): 2.34253, 1.04036, 0.88208
Dipole moment mu (Debye): 2.7046
Isotropic polarizability alpha (Bohr^3): 80.62
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 1430.4259
Zero-point vibrational energy (Hartree): 0.180129
Internal energy at 0 K (Hartree): -424.225374
Internal energy at 298.15 K (Hartree): -424.215144
Enthalpy at 298.15 K (Hartree): -424.2142
Free energy at 298.15 K (Hartree): -424.261257
Heat capacity at 298.15 K (cal/mol K): 36.969
Atomization energy at 0 K (kcal/mol): -1986.4023298241
Atomization energy at 298.15 K (kcal/mol): -1998.646912941
Atomization enthalpy at 298.15 K (kcal/mol): -2010.501812969
Atomization free energy at 298.15 K (kcal/mol): -1846.03735165