Molecule SMILES: C1OC1C12CC3C(C1)C23
Rotational constants A, B, C (GHz): 3.94767, 1.29532, 1.21319
Dipole moment mu (Debye): 1.5195
Isotropic polarizability alpha (Bohr^3): 78.44
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3308
Electronic spatial extent r2 (Bohr^2): 1079.8649
Zero-point vibrational energy (Hartree): 0.160324
Internal energy at 0 K (Hartree): -385.813241
Internal energy at 298.15 K (Hartree): -385.806005
Enthalpy at 298.15 K (Hartree): -385.805061
Free energy at 298.15 K (Hartree): -385.845073
Heat capacity at 298.15 K (cal/mol K): 29.167
Atomization energy at 0 K (kcal/mol): -1864.8036358041
Atomization energy at 298.15 K (kcal/mol): -1877.1505028881
Atomization enthalpy at 298.15 K (kcal/mol): -1887.819410906
Atomization free energy at 298.15 K (kcal/mol): -1735.523604115