Molecule SMILES: CC1CC(=O)CCC1=O
Rotational constants A, B, C (GHz): 2.59603, 1.38089, 0.96832
Dipole moment mu (Debye): 0.2507
Isotropic polarizability alpha (Bohr^3): 75.65
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): -0.033
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 1213.6378
Zero-point vibrational energy (Hartree): 0.159042
Internal energy at 0 K (Hartree): -423.08676
Internal energy at 298.15 K (Hartree): -423.077991
Enthalpy at 298.15 K (Hartree): -423.077047
Free energy at 298.15 K (Hartree): -423.120577
Heat capacity at 298.15 K (cal/mol K): 32.598
Atomization energy at 0 K (kcal/mol): -1899.7634172121
Atomization energy at 298.15 K (kcal/mol): -1911.14768549
Atomization enthalpy at 298.15 K (kcal/mol): -1921.816593508
Atomization free energy at 298.15 K (kcal/mol): -1771.4729672161