Molecule SMILES: CCC1C(O)C(C)C1=O
Rotational constants A, B, C (GHz): 2.46699, 1.25654, 0.94751
Dipole moment mu (Debye): 1.3782
Isotropic polarizability alpha (Bohr^3): 79.2
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 1322.7905
Zero-point vibrational energy (Hartree): 0.179983
Internal energy at 0 K (Hartree): -424.239561
Internal energy at 298.15 K (Hartree): -424.229209
Enthalpy at 298.15 K (Hartree): -424.228265
Free energy at 298.15 K (Hartree): -424.275205
Heat capacity at 298.15 K (cal/mol K): 37.23
Atomization energy at 0 K (kcal/mol): -1995.3048000071
Atomization energy at 298.15 K (kcal/mol): -2007.4728270261
Atomization enthalpy at 298.15 K (kcal/mol): -2019.3277270541
Atomization free energy at 298.15 K (kcal/mol): -1854.7898471821