Molecule SMILES: C1CC(O1)C1=CC=CO1
Rotational constants A, B, C (GHz): 4.69718, 1.08144, 1.01049
Dipole moment mu (Debye): 1.7127
Isotropic polarizability alpha (Bohr^3): 76.08
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): 0.0037
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 1203.5659
Zero-point vibrational energy (Hartree): 0.137575
Internal energy at 0 K (Hartree): -421.832368
Internal energy at 298.15 K (Hartree): -421.824847
Enthalpy at 298.15 K (Hartree): -421.823902
Free energy at 298.15 K (Hartree): -421.865413
Heat capacity at 298.15 K (cal/mol K): 27.863
Atomization energy at 0 K (kcal/mol): -1740.472767598
Atomization energy at 298.15 K (kcal/mol): -1750.86306162
Atomization enthalpy at 298.15 K (kcal/mol): -1760.345350119
Atomization free energy at 298.15 K (kcal/mol): -1625.068842426