Molecule SMILES: OC1C2C1C1(CO1)C2=O
Rotational constants A, B, C (GHz): 2.84544, 1.39677, 1.05881
Dipole moment mu (Debye): 2.5865
Isotropic polarizability alpha (Bohr^3): 67.56
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.0303
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 1100.3019
Zero-point vibrational energy (Hartree): 0.110929
Internal energy at 0 K (Hartree): -457.711906
Internal energy at 298.15 K (Hartree): -457.704104
Enthalpy at 298.15 K (Hartree): -457.70316
Free energy at 298.15 K (Hartree): -457.744249
Heat capacity at 298.15 K (cal/mol K): 29.434
Atomization energy at 0 K (kcal/mol): -1528.5485455911
Atomization energy at 298.15 K (kcal/mol): -1536.9847765871
Atomization enthalpy at 298.15 K (kcal/mol): -1545.281700585
Atomization free energy at 298.15 K (kcal/mol): -1425.8190472011