Molecule SMILES: CC12OC1C(CO)C2=O
Rotational constants A, B, C (GHz): 3.21443, 1.25317, 1.00288
Dipole moment mu (Debye): 3.4099
Isotropic polarizability alpha (Bohr^3): 68.92
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0365
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 1186.1823
Zero-point vibrational energy (Hartree): 0.133674
Internal energy at 0 K (Hartree): -458.936041
Internal energy at 298.15 K (Hartree): -458.927099
Enthalpy at 298.15 K (Hartree): -458.926155
Free energy at 298.15 K (Hartree): -458.969881
Heat capacity at 298.15 K (cal/mol K): 32.434
Atomization energy at 0 K (kcal/mol): -1668.8526553921
Atomization energy at 298.15 K (kcal/mol): -1678.350631616
Atomization enthalpy at 298.15 K (kcal/mol): -1687.833547624
Atomization free energy at 298.15 K (kcal/mol): -1553.6915762031