Molecule SMILES: OC1CC(=O)C=C1
Rotational constants A, B, C (GHz): 6.02435, 2.09108, 1.65358
Dipole moment mu (Debye): 4.044
Isotropic polarizability alpha (Bohr^3): 56.42
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0505
HOMO-LUMO gap (Hartree): 0.1915
Electronic spatial extent r2 (Bohr^2): 713.2796
Zero-point vibrational energy (Hartree): 0.102002
Internal energy at 0 K (Hartree): -344.481802
Internal energy at 298.15 K (Hartree): -344.475458
Enthalpy at 298.15 K (Hartree): -344.474514
Free energy at 298.15 K (Hartree): -344.512213
Heat capacity at 298.15 K (cal/mol K): 23.265
Atomization energy at 0 K (kcal/mol): -1328.5281693141
Atomization energy at 298.15 K (kcal/mol): -1336.101575435
Atomization enthalpy at 298.15 K (kcal/mol): -1343.213762441
Atomization free energy at 298.15 K (kcal/mol): -1243.096584018