Molecule SMILES: CC12C3CC=C1COC23
Rotational constants A, B, C (GHz): 2.18002, 2.13795, 1.64141
Dipole moment mu (Debye): 1.1551
Isotropic polarizability alpha (Bohr^3): 80.68
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): -0.0196
HOMO-LUMO gap (Hartree): 0.1997
Electronic spatial extent r2 (Bohr^2): 942.6567
Zero-point vibrational energy (Hartree): 0.160744
Internal energy at 0 K (Hartree): -385.838178
Internal energy at 298.15 K (Hartree): -385.830863
Enthalpy at 298.15 K (Hartree): -385.829919
Free energy at 298.15 K (Hartree): -385.869426
Heat capacity at 298.15 K (cal/mol K): 29.777
Atomization energy at 0 K (kcal/mol): -1880.4518277371
Atomization energy at 298.15 K (kcal/mol): -1892.7491216101
Atomization enthalpy at 298.15 K (kcal/mol): -1903.418029628
Atomization free energy at 298.15 K (kcal/mol): -1750.805330792