Molecule SMILES: OC1CC2(O)CCC2=C1
Rotational constants A, B, C (GHz): 3.03096, 1.33372, 1.14037
Dipole moment mu (Debye): 0.3635
Isotropic polarizability alpha (Bohr^3): 78.27
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 1129.3457
Zero-point vibrational energy (Hartree): 0.159006
Internal energy at 0 K (Hartree): -422.999414
Internal energy at 298.15 K (Hartree): -422.991022
Enthalpy at 298.15 K (Hartree): -422.990078
Free energy at 298.15 K (Hartree): -423.03205
Heat capacity at 298.15 K (cal/mol K): 33.143
Atomization energy at 0 K (kcal/mol): -1844.9530160981
Atomization energy at 298.15 K (kcal/mol): -1856.5738552691
Atomization enthalpy at 298.15 K (kcal/mol): -1867.242763287
Atomization free energy at 298.15 K (kcal/mol): -1715.9214779731