Molecule SMILES: OC1C2C1C1(CO1)C2O
Rotational constants A, B, C (GHz): 2.72531, 1.3922, 1.1096
Dipole moment mu (Debye): 3.3869
Isotropic polarizability alpha (Bohr^3): 68.9
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0618
HOMO-LUMO gap (Hartree): 0.3146
Electronic spatial extent r2 (Bohr^2): 1111.2483
Zero-point vibrational energy (Hartree): 0.134117
Internal energy at 0 K (Hartree): -458.888211
Internal energy at 298.15 K (Hartree): -458.879819
Enthalpy at 298.15 K (Hartree): -458.878875
Free energy at 298.15 K (Hartree): -458.921045
Heat capacity at 298.15 K (cal/mol K): 31.951
Atomization energy at 0 K (kcal/mol): -1638.8388999221
Atomization energy at 298.15 K (kcal/mol): -1648.682006096
Atomization enthalpy at 298.15 K (kcal/mol): -1658.164922104
Atomization free energy at 298.15 K (kcal/mol): -1523.046546679