Molecule SMILES: ON=C1C(O)CC1C=O
Rotational constants A, B, C (GHz): 2.46671, 1.25665, 0.98072
Dipole moment mu (Debye): 3.1285
Isotropic polarizability alpha (Bohr^3): 69.63
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.0327
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1201.5378
Zero-point vibrational energy (Hartree): 0.121476
Internal energy at 0 K (Hartree): -474.966723
Internal energy at 298.15 K (Hartree): -474.957611
Enthalpy at 298.15 K (Hartree): -474.956667
Free energy at 298.15 K (Hartree): -475.001285
Heat capacity at 298.15 K (cal/mol K): 32.548
Atomization energy at 0 K (kcal/mol): -1539.5017151861
Atomization energy at 298.15 K (kcal/mol): -1548.003834627
Atomization enthalpy at 298.15 K (kcal/mol): -1556.89375463
Atomization free energy at 298.15 K (kcal/mol): -1431.171071462