Molecule SMILES: CC1(O)CCC(=O)C1
Rotational constants A, B, C (GHz): 3.61919, 1.52456, 1.41185
Dipole moment mu (Debye): 2.4229
Isotropic polarizability alpha (Bohr^3): 67.16
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0162
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 953.7603
Zero-point vibrational energy (Hartree): 0.152504
Internal energy at 0 K (Hartree): -384.980238
Internal energy at 298.15 K (Hartree): -384.972115
Enthalpy at 298.15 K (Hartree): -384.971171
Free energy at 298.15 K (Hartree): -385.012533
Heat capacity at 298.15 K (cal/mol K): 31.23
Atomization energy at 0 K (kcal/mol): -1736.767954462
Atomization energy at 298.15 K (kcal/mol): -1747.668413301
Atomization enthalpy at 298.15 K (kcal/mol): -1757.744952823
Atomization free energy at 298.15 K (kcal/mol): -1616.649554173