Molecule SMILES: CC1CC2OCC=C12
Rotational constants A, B, C (GHz): 4.25635, 1.74983, 1.3879
Dipole moment mu (Debye): 1.6209
Isotropic polarizability alpha (Bohr^3): 74.54
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.2364
Electronic spatial extent r2 (Bohr^2): 928.1737
Zero-point vibrational energy (Hartree): 0.154632
Internal energy at 0 K (Hartree): -347.778434
Internal energy at 298.15 K (Hartree): -347.77125
Enthalpy at 298.15 K (Hartree): -347.770306
Free energy at 298.15 K (Hartree): -347.809671
Heat capacity at 298.15 K (cal/mol K): 27.814
Atomization energy at 0 K (kcal/mol): -1746.809980989
Atomization energy at 298.15 K (kcal/mol): -1758.3002982881
Atomization enthalpy at 298.15 K (kcal/mol): -1768.37683781
Atomization free energy at 298.15 K (kcal/mol): -1626.28369985