Molecule SMILES: OC1C2C(=O)CCC12O
Rotational constants A, B, C (GHz): 2.36638, 1.4817, 1.34059
Dipole moment mu (Debye): 3.2507
Isotropic polarizability alpha (Bohr^3): 68.62
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0123
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 1036.0865
Zero-point vibrational energy (Hartree): 0.135111
Internal energy at 0 K (Hartree): -458.972248
Internal energy at 298.15 K (Hartree): -458.963911
Enthalpy at 298.15 K (Hartree): -458.962967
Free energy at 298.15 K (Hartree): -459.004905
Heat capacity at 298.15 K (cal/mol K): 32.113
Atomization energy at 0 K (kcal/mol): -1691.5728737551
Atomization energy at 298.15 K (kcal/mol): -1701.450492924
Atomization enthalpy at 298.15 K (kcal/mol): -1710.933408932
Atomization free energy at 298.15 K (kcal/mol): -1575.6694514191