Molecule SMILES: C1CC11CC2OC1C=C2
Rotational constants A, B, C (GHz): 3.2746, 1.59061, 1.49299
Dipole moment mu (Debye): 1.589
Isotropic polarizability alpha (Bohr^3): 78.32
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2534
Electronic spatial extent r2 (Bohr^2): 967.7609
Zero-point vibrational energy (Hartree): 0.161681
Internal energy at 0 K (Hartree): -385.870823
Internal energy at 298.15 K (Hartree): -385.863991
Enthalpy at 298.15 K (Hartree): -385.863046
Free energy at 298.15 K (Hartree): -385.901737
Heat capacity at 298.15 K (cal/mol K): 28.882
Atomization energy at 0 K (kcal/mol): -1900.936859042
Atomization energy at 298.15 K (kcal/mol): -1913.5372397621
Atomization enthalpy at 298.15 K (kcal/mol): -1924.205520271
Atomization free energy at 298.15 K (kcal/mol): -1771.0807740911