Molecule SMILES: C1CC23OCC(C=C2)C13
Rotational constants A, B, C (GHz): 2.97303, 1.9149, 1.74947
Dipole moment mu (Debye): 1.3509
Isotropic polarizability alpha (Bohr^3): 78.95
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 885.5612
Zero-point vibrational energy (Hartree): 0.162365
Internal energy at 0 K (Hartree): -385.845232
Internal energy at 298.15 K (Hartree): -385.838878
Enthalpy at 298.15 K (Hartree): -385.837934
Free energy at 298.15 K (Hartree): -385.875354
Heat capacity at 298.15 K (cal/mol K): 27.968
Atomization energy at 0 K (kcal/mol): -1884.8782762231
Atomization energy at 298.15 K (kcal/mol): -1897.778606245
Atomization enthalpy at 298.15 K (kcal/mol): -1908.447514263
Atomization free energy at 298.15 K (kcal/mol): -1754.525204144