Molecule SMILES: OC1C2C1C(C=O)C2O
Rotational constants A, B, C (GHz): 3.1113, 1.29757, 1.12391
Dipole moment mu (Debye): 2.5026
Isotropic polarizability alpha (Bohr^3): 68.61
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.041
HOMO-LUMO gap (Hartree): 0.2041
Electronic spatial extent r2 (Bohr^2): 1099.0743
Zero-point vibrational energy (Hartree): 0.134751
Internal energy at 0 K (Hartree): -458.92597
Internal energy at 298.15 K (Hartree): -458.917537
Enthalpy at 298.15 K (Hartree): -458.916593
Free energy at 298.15 K (Hartree): -458.959468
Heat capacity at 298.15 K (cal/mol K): 31.486
Atomization energy at 0 K (kcal/mol): -1662.5330122531
Atomization energy at 298.15 K (kcal/mol): -1672.3503905581
Atomization enthalpy at 298.15 K (kcal/mol): -1681.833306566
Atomization free energy at 298.15 K (kcal/mol): -1547.1573249861