Molecule SMILES: C1C2CC1C=CCOC2
Rotational constants A, B, C (GHz): 2.20281, 2.01065, 1.32421
Dipole moment mu (Debye): 1.1835
Isotropic polarizability alpha (Bohr^3): 83.12
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.2452
Electronic spatial extent r2 (Bohr^2): 1037.4067
Zero-point vibrational energy (Hartree): 0.185602
Internal energy at 0 K (Hartree): -387.06975
Internal energy at 298.15 K (Hartree): -387.0622
Enthalpy at 298.15 K (Hartree): -387.061256
Free energy at 298.15 K (Hartree): -387.10139
Heat capacity at 298.15 K (cal/mol K): 30.932
Atomization energy at 0 K (kcal/mol): -2025.4227219711
Atomization energy at 298.15 K (kcal/mol): -2039.3496567171
Atomization enthalpy at 298.15 K (kcal/mol): -2051.204556745
Atomization free energy at 298.15 K (kcal/mol): -1882.6512467821