Molecule SMILES: C1CC23COC2CC=C13
Rotational constants A, B, C (GHz): 2.66912, 1.90387, 1.34026
Dipole moment mu (Debye): 2.0313
Isotropic polarizability alpha (Bohr^3): 81.55
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.2434
Electronic spatial extent r2 (Bohr^2): 991.8522
Zero-point vibrational energy (Hartree): 0.161228
Internal energy at 0 K (Hartree): -385.852347
Internal energy at 298.15 K (Hartree): -385.845245
Enthalpy at 298.15 K (Hartree): -385.844301
Free energy at 298.15 K (Hartree): -385.883664
Heat capacity at 298.15 K (cal/mol K): 28.837
Atomization energy at 0 K (kcal/mol): -1889.3430027581
Atomization energy at 298.15 K (kcal/mol): -1901.773956048
Atomization enthalpy at 298.15 K (kcal/mol): -1912.442864066
Atomization free energy at 298.15 K (kcal/mol): -1759.7398039341