Molecule SMILES: C1C=Cc2c1oc(=O)[nH]2
Rotational constants A, B, C (GHz): 5.06423, 1.30389, 1.04361
Dipole moment mu (Debye): 4.5801
Isotropic polarizability alpha (Bohr^3): 69.6
HOMO energy (Hartree): -0.1949
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.1717
Electronic spatial extent r2 (Bohr^2): 1059.4189
Zero-point vibrational energy (Hartree): 0.102721
Internal energy at 0 K (Hartree): -436.739329
Internal energy at 298.15 K (Hartree): -436.732463
Enthalpy at 298.15 K (Hartree): -436.731518
Free energy at 298.15 K (Hartree): -436.770679
Heat capacity at 298.15 K (cal/mol K): 26.472
Atomization energy at 0 K (kcal/mol): -1533.828406317
Atomization energy at 298.15 K (kcal/mol): -1541.9634329931
Atomization enthalpy at 298.15 K (kcal/mol): -1549.666733477
Atomization free energy at 298.15 K (kcal/mol): -1437.109189129