Molecule SMILES: COC(C)C1=CC=CO1
Rotational constants A, B, C (GHz): 3.77224, 1.04967, 0.87244
Dipole moment mu (Debye): 0.9048
Isotropic polarizability alpha (Bohr^3): 78.86
HOMO energy (Hartree): -0.2127
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.2353
Electronic spatial extent r2 (Bohr^2): 1352.8631
Zero-point vibrational energy (Hartree): 0.15836
Internal energy at 0 K (Hartree): -423.045264
Internal energy at 298.15 K (Hartree): -423.036104
Enthalpy at 298.15 K (Hartree): -423.035159
Free energy at 298.15 K (Hartree): -423.080096
Heat capacity at 298.15 K (cal/mol K): 33.043
Atomization energy at 0 K (kcal/mol): -1873.724303748
Atomization energy at 298.15 K (kcal/mol): -1884.8632160071
Atomization enthalpy at 298.15 K (kcal/mol): -1895.531496516
Atomization free energy at 298.15 K (kcal/mol): -1746.0707753871