Molecule SMILES: CC1(O)CCC1C=O
Rotational constants A, B, C (GHz): 2.75726, 1.8619, 1.46332
Dipole moment mu (Debye): 1.6468
Isotropic polarizability alpha (Bohr^3): 68.09
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0266
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 930.1078
Zero-point vibrational energy (Hartree): 0.151381
Internal energy at 0 K (Hartree): -384.942583
Internal energy at 298.15 K (Hartree): -384.933998
Enthalpy at 298.15 K (Hartree): -384.933054
Free energy at 298.15 K (Hartree): -384.975647
Heat capacity at 298.15 K (cal/mol K): 31.744
Atomization energy at 0 K (kcal/mol): -1713.1391030671
Atomization energy at 298.15 K (kcal/mol): -1723.749652748
Atomization enthalpy at 298.15 K (kcal/mol): -1733.82619227
Atomization free energy at 298.15 K (kcal/mol): -1593.503257199