Molecule SMILES: C1CC23CC(OC12)C=C3
Rotational constants A, B, C (GHz): 3.13347, 1.88686, 1.58227
Dipole moment mu (Debye): 1.4879
Isotropic polarizability alpha (Bohr^3): 78.65
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2461
Electronic spatial extent r2 (Bohr^2): 907.3874
Zero-point vibrational energy (Hartree): 0.162631
Internal energy at 0 K (Hartree): -385.861557
Internal energy at 298.15 K (Hartree): -385.855221
Enthalpy at 298.15 K (Hartree): -385.854277
Free energy at 298.15 K (Hartree): -385.891709
Heat capacity at 298.15 K (cal/mol K): 27.92
Atomization energy at 0 K (kcal/mol): -1895.1223606481
Atomization energy at 298.15 K (kcal/mol): -1908.033985832
Atomization enthalpy at 298.15 K (kcal/mol): -1918.70289385
Atomization free energy at 298.15 K (kcal/mol): -1764.7881138391