Molecule SMILES: COC1C2C(O)C2C1=O
Rotational constants A, B, C (GHz): 2.25901, 1.63324, 1.25519
Dipole moment mu (Debye): 2.9107
Isotropic polarizability alpha (Bohr^3): 69.34
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0224
HOMO-LUMO gap (Hartree): 0.2108
Electronic spatial extent r2 (Bohr^2): 1056.9683
Zero-point vibrational energy (Hartree): 0.134648
Internal energy at 0 K (Hartree): -458.931553
Internal energy at 298.15 K (Hartree): -458.923082
Enthalpy at 298.15 K (Hartree): -458.922138
Free energy at 298.15 K (Hartree): -458.964798
Heat capacity at 298.15 K (cal/mol K): 31.461
Atomization energy at 0 K (kcal/mol): -1666.0363950001
Atomization energy at 298.15 K (kcal/mol): -1675.8299279631
Atomization enthalpy at 298.15 K (kcal/mol): -1685.3128439711
Atomization free energy at 298.15 K (kcal/mol): -1550.501947956