Molecule SMILES: OC1C2CC2C(=O)C1=O
Rotational constants A, B, C (GHz): 2.39793, 1.84997, 1.18737
Dipole moment mu (Debye): 3.3397
Isotropic polarizability alpha (Bohr^3): 65.74
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0913
HOMO-LUMO gap (Hartree): 0.15
Electronic spatial extent r2 (Bohr^2): 997.1781
Zero-point vibrational energy (Hartree): 0.112291
Internal energy at 0 K (Hartree): -457.779056
Internal energy at 298.15 K (Hartree): -457.771376
Enthalpy at 298.15 K (Hartree): -457.770432
Free energy at 298.15 K (Hartree): -457.811386
Heat capacity at 298.15 K (cal/mol K): 28.979
Atomization energy at 0 K (kcal/mol): -1570.6857749411
Atomization energy at 298.15 K (kcal/mol): -1579.1985620351
Atomization enthalpy at 298.15 K (kcal/mol): -1587.495486033
Atomization free energy at 298.15 K (kcal/mol): -1467.9481189341