Molecule SMILES: C1CC11OC2CC2C=C1
Rotational constants A, B, C (GHz): 3.54712, 1.44051, 1.19515
Dipole moment mu (Debye): 1.0356
Isotropic polarizability alpha (Bohr^3): 82.8
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.237
Electronic spatial extent r2 (Bohr^2): 1079.9675
Zero-point vibrational energy (Hartree): 0.160214
Internal energy at 0 K (Hartree): -385.86234
Internal energy at 298.15 K (Hartree): -385.854906
Enthalpy at 298.15 K (Hartree): -385.853962
Free energy at 298.15 K (Hartree): -385.894059
Heat capacity at 298.15 K (cal/mol K): 30.508
Atomization energy at 0 K (kcal/mol): -1895.6137001951
Atomization energy at 298.15 K (kcal/mol): -1907.8363204971
Atomization enthalpy at 298.15 K (kcal/mol): -1918.505228515
Atomization free energy at 298.15 K (kcal/mol): -1766.262759989