Molecule SMILES: C1CC2CC(CC=C2)O1
Rotational constants A, B, C (GHz): 2.26923, 2.0034, 1.59274
Dipole moment mu (Debye): 1.1761
Isotropic polarizability alpha (Bohr^3): 81.87
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2563
Electronic spatial extent r2 (Bohr^2): 968.115
Zero-point vibrational energy (Hartree): 0.187184
Internal energy at 0 K (Hartree): -387.116244
Internal energy at 298.15 K (Hartree): -387.109229
Enthalpy at 298.15 K (Hartree): -387.108285
Free energy at 298.15 K (Hartree): -387.147147
Heat capacity at 298.15 K (cal/mol K): 29.83
Atomization energy at 0 K (kcal/mol): -2054.5981254171
Atomization energy at 298.15 K (kcal/mol): -2068.8607774781
Atomization enthalpy at 298.15 K (kcal/mol): -2080.715677506
Atomization free energy at 298.15 K (kcal/mol): -1911.3641760951