Molecule SMILES: O=C1CC2(CCC=C2)O1
Rotational constants A, B, C (GHz): 4.55955, 1.09665, 1.05072
Dipole moment mu (Debye): 4.6212
Isotropic polarizability alpha (Bohr^3): 74.8
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): -0.0055
HOMO-LUMO gap (Hartree): 0.253
Electronic spatial extent r2 (Bohr^2): 1166.4556
Zero-point vibrational energy (Hartree): 0.136799
Internal energy at 0 K (Hartree): -421.873214
Internal energy at 298.15 K (Hartree): -421.865704
Enthalpy at 298.15 K (Hartree): -421.864759
Free energy at 298.15 K (Hartree): -421.905697
Heat capacity at 298.15 K (cal/mol K): 28.86
Atomization energy at 0 K (kcal/mol): -1766.1040002121
Atomization energy at 298.15 K (kcal/mol): -1776.5011968331
Atomization enthalpy at 298.15 K (kcal/mol): -1785.983485332
Atomization free energy at 298.15 K (kcal/mol): -1650.347414982