Molecule SMILES: ON=C1COCC1C=O
Rotational constants A, B, C (GHz): 2.59518, 1.29629, 0.97593
Dipole moment mu (Debye): 2.9266
Isotropic polarizability alpha (Bohr^3): 69.08
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): -0.0391
HOMO-LUMO gap (Hartree): 0.2138
Electronic spatial extent r2 (Bohr^2): 1183.7079
Zero-point vibrational energy (Hartree): 0.122948
Internal energy at 0 K (Hartree): -474.986172
Internal energy at 298.15 K (Hartree): -474.977654
Enthalpy at 298.15 K (Hartree): -474.97671
Free energy at 298.15 K (Hartree): -475.020042
Heat capacity at 298.15 K (cal/mol K): 30.478
Atomization energy at 0 K (kcal/mol): -1551.7061377271
Atomization energy at 298.15 K (kcal/mol): -1560.580997514
Atomization enthalpy at 298.15 K (kcal/mol): -1569.470917517
Atomization free energy at 298.15 K (kcal/mol): -1442.941257775