Molecule SMILES: C1CC23OC2CC=CC13
Rotational constants A, B, C (GHz): 2.6225, 1.87565, 1.2931
Dipole moment mu (Debye): 1.7506
Isotropic polarizability alpha (Bohr^3): 80.33
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.266
Electronic spatial extent r2 (Bohr^2): 1013.4336
Zero-point vibrational energy (Hartree): 0.161359
Internal energy at 0 K (Hartree): -385.878845
Internal energy at 298.15 K (Hartree): -385.871696
Enthalpy at 298.15 K (Hartree): -385.870752
Free energy at 298.15 K (Hartree): -385.910198
Heat capacity at 298.15 K (cal/mol K): 29.284
Atomization energy at 0 K (kcal/mol): -1905.9707362401
Atomization energy at 298.15 K (kcal/mol): -1918.372196607
Atomization enthalpy at 298.15 K (kcal/mol): -1929.041104625
Atomization free energy at 298.15 K (kcal/mol): -1776.39012774