Molecule SMILES: C1C(CO1)C(C=O)C=O
Rotational constants A, B, C (GHz): 1.88939, 1.46064, 0.89714
Dipole moment mu (Debye): 2.9617
Isotropic polarizability alpha (Bohr^3): 70
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): -0.059
HOMO-LUMO gap (Hartree): 0.2004
Electronic spatial extent r2 (Bohr^2): 1257.0016
Zero-point vibrational energy (Hartree): 0.133114
Internal energy at 0 K (Hartree): -458.943699
Internal energy at 298.15 K (Hartree): -458.934415
Enthalpy at 298.15 K (Hartree): -458.93347
Free energy at 298.15 K (Hartree): -458.979704
Heat capacity at 298.15 K (cal/mol K): 31.22
Atomization energy at 0 K (kcal/mol): -1673.6581193141
Atomization energy at 298.15 K (kcal/mol): -1682.94148746
Atomization enthalpy at 298.15 K (kcal/mol): -1692.4237759591
Atomization free energy at 298.15 K (kcal/mol): -1559.85559711