Molecule SMILES: C1C(CO1)(CC=O)O
Rotational constants A, B, C (GHz): 3.50096, 1.52382, 1.32434
Dipole moment mu (Debye): 2.7282
Isotropic polarizability alpha (Bohr^3): 60.85
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 951.1049
Zero-point vibrational energy (Hartree): 0.128207
Internal energy at 0 K (Hartree): -420.85495
Internal energy at 298.15 K (Hartree): -420.846709
Enthalpy at 298.15 K (Hartree): -420.845764
Free energy at 298.15 K (Hartree): -420.888375
Heat capacity at 298.15 K (cal/mol K): 29.118
Atomization energy at 0 K (kcal/mol): -1521.815374021
Atomization energy at 298.15 K (kcal/mol): -1530.864053801
Atomization enthalpy at 298.15 K (kcal/mol): -1539.753973804
Atomization free energy at 298.15 K (kcal/mol): -1415.5209970021