Molecule SMILES: CC1(O)CC11OCC=C1
Rotational constants A, B, C (GHz): 3.05631, 1.35366, 1.16
Dipole moment mu (Debye): 0.772
Isotropic polarizability alpha (Bohr^3): 79.73
HOMO energy (Hartree): -0.2084
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1129.1991
Zero-point vibrational energy (Hartree): 0.157415
Internal energy at 0 K (Hartree): -423.012356
Internal energy at 298.15 K (Hartree): -423.003539
Enthalpy at 298.15 K (Hartree): -423.002594
Free energy at 298.15 K (Hartree): -423.045564
Heat capacity at 298.15 K (cal/mol K): 33.866
Atomization energy at 0 K (kcal/mol): -1853.0742375761
Atomization energy at 298.15 K (kcal/mol): -1864.4283854221
Atomization enthalpy at 298.15 K (kcal/mol): -1875.096665931
Atomization free energy at 298.15 K (kcal/mol): -1724.4016345991