Molecule SMILES: CC1(O)CCC(O)C=C1
Rotational constants A, B, C (GHz): 2.91091, 1.19069, 1.1175
Dipole moment mu (Debye): 2.0969
Isotropic polarizability alpha (Bohr^3): 80.24
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): -0.0012
HOMO-LUMO gap (Hartree): 0.2508
Electronic spatial extent r2 (Bohr^2): 1210.0002
Zero-point vibrational energy (Hartree): 0.182076
Internal energy at 0 K (Hartree): -424.241874
Internal energy at 298.15 K (Hartree): -424.232537
Enthalpy at 298.15 K (Hartree): -424.231592
Free energy at 298.15 K (Hartree): -424.27537
Heat capacity at 298.15 K (cal/mol K): 36.485
Atomization energy at 0 K (kcal/mol): -1996.7562283241
Atomization energy at 298.15 K (kcal/mol): -2009.561176978
Atomization enthalpy at 298.15 K (kcal/mol): -2021.415449497
Atomization free energy at 298.15 K (kcal/mol): -1854.893386167