Molecule SMILES: OC1CC(CCC=O)C1
Rotational constants A, B, C (GHz): 5.85238, 0.56346, 0.54784
Dipole moment mu (Debye): 3.191
Isotropic polarizability alpha (Bohr^3): 80.99
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 1985.2977
Zero-point vibrational energy (Hartree): 0.180658
Internal energy at 0 K (Hartree): -424.224271
Internal energy at 298.15 K (Hartree): -424.214366
Enthalpy at 298.15 K (Hartree): -424.213422
Free energy at 298.15 K (Hartree): -424.260511
Heat capacity at 298.15 K (cal/mol K): 35.499
Atomization energy at 0 K (kcal/mol): -1985.7101873971
Atomization energy at 298.15 K (kcal/mol): -1998.1587109391
Atomization enthalpy at 298.15 K (kcal/mol): -2010.013610967
Atomization free energy at 298.15 K (kcal/mol): -1845.569229936