Molecule SMILES: CC1CC11OCC=C1
Rotational constants A, B, C (GHz): 4.12295, 1.66429, 1.44515
Dipole moment mu (Debye): 1.2975
Isotropic polarizability alpha (Bohr^3): 75.66
HOMO energy (Hartree): -0.207
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 935.5984
Zero-point vibrational energy (Hartree): 0.153491
Internal energy at 0 K (Hartree): -347.795501
Internal energy at 298.15 K (Hartree): -347.787849
Enthalpy at 298.15 K (Hartree): -347.786905
Free energy at 298.15 K (Hartree): -347.827442
Heat capacity at 298.15 K (cal/mol K): 29.092
Atomization energy at 0 K (kcal/mol): -1757.519677092
Atomization energy at 298.15 K (kcal/mol): -1768.716320179
Atomization enthalpy at 298.15 K (kcal/mol): -1778.792859701
Atomization free energy at 298.15 K (kcal/mol): -1637.4351622891