Molecule SMILES: OC1CC(C=O)C=C1
Rotational constants A, B, C (GHz): 4.95797, 1.21895, 1.07765
Dipole moment mu (Debye): 1.7262
Isotropic polarizability alpha (Bohr^3): 67.26
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): -0.0347
HOMO-LUMO gap (Hartree): 0.2134
Electronic spatial extent r2 (Bohr^2): 1069.7981
Zero-point vibrational energy (Hartree): 0.130059
Internal energy at 0 K (Hartree): -383.754152
Internal energy at 298.15 K (Hartree): -383.746411
Enthalpy at 298.15 K (Hartree): -383.745467
Free energy at 298.15 K (Hartree): -383.787273
Heat capacity at 298.15 K (cal/mol K): 28.075
Atomization energy at 0 K (kcal/mol): -1595.239574602
Atomization energy at 298.15 K (kcal/mol): -1604.6026363911
Atomization enthalpy at 298.15 K (kcal/mol): -1613.493183903
Atomization free energy at 298.15 K (kcal/mol): -1489.0104585191