Molecule SMILES: O=C1OC2C=CC(=O)C12
Rotational constants A, B, C (GHz): 2.68156, 1.82483, 1.23055
Dipole moment mu (Debye): 4.9156
Isotropic polarizability alpha (Bohr^3): 63.87
HOMO energy (Hartree): -0.267
LUMO energy (Hartree): -0.0823
HOMO-LUMO gap (Hartree): 0.1848
Electronic spatial extent r2 (Bohr^2): 944.0426
Zero-point vibrational energy (Hartree): 0.090391
Internal energy at 0 K (Hartree): -456.61301
Internal energy at 298.15 K (Hartree): -456.606412
Enthalpy at 298.15 K (Hartree): -456.605468
Free energy at 298.15 K (Hartree): -456.644392
Heat capacity at 298.15 K (cal/mol K): 24.902
Atomization energy at 0 K (kcal/mol): -1466.8330354411
Atomization energy at 298.15 K (kcal/mol): -1474.247681785
Atomization enthalpy at 298.15 K (kcal/mol): -1481.358613773
Atomization free energy at 298.15 K (kcal/mol): -1376.871462674