Molecule SMILES: C1CC11CC2OC2C=C1
Rotational constants A, B, C (GHz): 3.52889, 1.35452, 1.12929
Dipole moment mu (Debye): 2.1485
Isotropic polarizability alpha (Bohr^3): 81.49
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.2346
Electronic spatial extent r2 (Bohr^2): 1112.9486
Zero-point vibrational energy (Hartree): 0.16082
Internal energy at 0 K (Hartree): -385.868884
Internal energy at 298.15 K (Hartree): -385.861402
Enthalpy at 298.15 K (Hartree): -385.860458
Free energy at 298.15 K (Hartree): -385.90111
Heat capacity at 298.15 K (cal/mol K): 30.128
Atomization energy at 0 K (kcal/mol): -1899.720119091
Atomization energy at 298.15 K (kcal/mol): -1911.9126189611
Atomization enthalpy at 298.15 K (kcal/mol): -1922.581526979
Atomization free energy at 298.15 K (kcal/mol): -1770.6873259481