Molecule SMILES: CC1C2CC1C=CCO2
Rotational constants A, B, C (GHz): 2.78094, 1.55675, 1.27372
Dipole moment mu (Debye): 1.1506
Isotropic polarizability alpha (Bohr^3): 83.31
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 1088.262
Zero-point vibrational energy (Hartree): 0.184162
Internal energy at 0 K (Hartree): -387.075334
Internal energy at 298.15 K (Hartree): -387.067329
Enthalpy at 298.15 K (Hartree): -387.066385
Free energy at 298.15 K (Hartree): -387.107366
Heat capacity at 298.15 K (cal/mol K): 32.213
Atomization energy at 0 K (kcal/mol): -2028.9267322271
Atomization energy at 298.15 K (kcal/mol): -2042.5681503781
Atomization enthalpy at 298.15 K (kcal/mol): -2054.423050406
Atomization free energy at 298.15 K (kcal/mol): -1886.4012405661