Molecule SMILES: CC1(O)CC(O)CC=C1
Rotational constants A, B, C (GHz): 2.48663, 1.32852, 1.07048
Dipole moment mu (Debye): 2.157
Isotropic polarizability alpha (Bohr^3): 80.51
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.2598
Electronic spatial extent r2 (Bohr^2): 1218.645
Zero-point vibrational energy (Hartree): 0.181722
Internal energy at 0 K (Hartree): -424.243554
Internal energy at 298.15 K (Hartree): -424.23418
Enthalpy at 298.15 K (Hartree): -424.233236
Free energy at 298.15 K (Hartree): -424.276956
Heat capacity at 298.15 K (cal/mol K): 36.639
Atomization energy at 0 K (kcal/mol): -1997.8104434441
Atomization energy at 298.15 K (kcal/mol): -2010.5921742651
Atomization enthalpy at 298.15 K (kcal/mol): -2022.447074293
Atomization free energy at 298.15 K (kcal/mol): -1855.888615441