Molecule SMILES: OC1CCC2C1OC2=O
Rotational constants A, B, C (GHz): 3.48546, 1.35793, 1.18077
Dipole moment mu (Debye): 4.099
Isotropic polarizability alpha (Bohr^3): 66.85
HOMO energy (Hartree): -0.2707
LUMO energy (Hartree): 0.0085
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 1047.8237
Zero-point vibrational energy (Hartree): 0.137503
Internal energy at 0 K (Hartree): -459.003447
Internal energy at 298.15 K (Hartree): -458.995912
Enthalpy at 298.15 K (Hartree): -458.994968
Free energy at 298.15 K (Hartree): -459.035496
Heat capacity at 298.15 K (cal/mol K): 29.05
Atomization energy at 0 K (kcal/mol): -1711.1505270461
Atomization energy at 298.15 K (kcal/mol): -1721.531408433
Atomization enthalpy at 298.15 K (kcal/mol): -1731.014324441
Atomization free energy at 298.15 K (kcal/mol): -1594.8655792381