Molecule SMILES: c1c(non1)C(=O)C=O
Rotational constants A, B, C (GHz): 4.65689, 1.05198, 0.85813
Dipole moment mu (Debye): 1.3885
Isotropic polarizability alpha (Bohr^3): 58.95
HOMO energy (Hartree): -0.2744
LUMO energy (Hartree): -0.1281
HOMO-LUMO gap (Hartree): 0.1464
Electronic spatial extent r2 (Bohr^2): 1191.6455
Zero-point vibrational energy (Hartree): 0.064207
Internal energy at 0 K (Hartree): -488.641518
Internal energy at 298.15 K (Hartree): -488.634073
Enthalpy at 298.15 K (Hartree): -488.633129
Free energy at 298.15 K (Hartree): -488.674786
Heat capacity at 298.15 K (cal/mol K): 25.048
Atomization energy at 0 K (kcal/mol): -1187.5137193251
Atomization energy at 298.15 K (kcal/mol): -1192.61850504
Atomization enthalpy at 298.15 K (kcal/mol): -1198.543445018
Atomization free energy at 298.15 K (kcal/mol): -1111.490376466