Molecule SMILES: C1CC11OC2CC1C=C2
Rotational constants A, B, C (GHz): 3.26902, 1.62895, 1.54443
Dipole moment mu (Debye): 1.3618
Isotropic polarizability alpha (Bohr^3): 79.19
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2307
Electronic spatial extent r2 (Bohr^2): 953.0494
Zero-point vibrational energy (Hartree): 0.161429
Internal energy at 0 K (Hartree): -385.870587
Internal energy at 298.15 K (Hartree): -385.863789
Enthalpy at 298.15 K (Hartree): -385.862845
Free energy at 298.15 K (Hartree): -385.901382
Heat capacity at 298.15 K (cal/mol K): 29.027
Atomization energy at 0 K (kcal/mol): -1900.7887669181
Atomization energy at 298.15 K (kcal/mol): -1913.410482944
Atomization enthalpy at 298.15 K (kcal/mol): -1924.079390962
Atomization free energy at 298.15 K (kcal/mol): -1770.858008396