Molecule SMILES: CCCC(=O)C1CCO1
Rotational constants A, B, C (GHz): 4.48816, 0.74359, 0.70054
Dipole moment mu (Debye): 3.4297
Isotropic polarizability alpha (Bohr^3): 79.52
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1703.7406
Zero-point vibrational energy (Hartree): 0.180612
Internal energy at 0 K (Hartree): -424.226394
Internal energy at 298.15 K (Hartree): -424.216292
Enthalpy at 298.15 K (Hartree): -424.215348
Free energy at 298.15 K (Hartree): -424.263454
Heat capacity at 298.15 K (cal/mol K): 34.996
Atomization energy at 0 K (kcal/mol): -1987.0423890041
Atomization energy at 298.15 K (kcal/mol): -1999.367293273
Atomization enthalpy at 298.15 K (kcal/mol): -2011.222193301
Atomization free energy at 298.15 K (kcal/mol): -1847.4159889231