Molecule SMILES: OC1C2C(O)C=CC12O
Rotational constants A, B, C (GHz): 2.64211, 1.56173, 1.33738
Dipole moment mu (Debye): 2.7494
Isotropic polarizability alpha (Bohr^3): 67.87
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0089
HOMO-LUMO gap (Hartree): 0.2301
Electronic spatial extent r2 (Bohr^2): 999.4925
Zero-point vibrational energy (Hartree): 0.135283
Internal energy at 0 K (Hartree): -458.936305
Internal energy at 298.15 K (Hartree): -458.928064
Enthalpy at 298.15 K (Hartree): -458.92712
Free energy at 298.15 K (Hartree): -458.968463
Heat capacity at 298.15 K (cal/mol K): 32.521
Atomization energy at 0 K (kcal/mol): -1669.0183177681
Atomization energy at 298.15 K (kcal/mol): -1678.9561778011
Atomization enthalpy at 298.15 K (kcal/mol): -1688.4390938091
Atomization free energy at 298.15 K (kcal/mol): -1552.801768441