Molecule SMILES: c1cc([nH]c1)C2COC2
Rotational constants A, B, C (GHz): 4.86256, 0.96727, 0.91398
Dipole moment mu (Debye): 2.8058
Isotropic polarizability alpha (Bohr^3): 79.05
HOMO energy (Hartree): -0.2018
LUMO energy (Hartree): 0.0372
HOMO-LUMO gap (Hartree): 0.239
Electronic spatial extent r2 (Bohr^2): 1297.0328
Zero-point vibrational energy (Hartree): 0.150107
Internal energy at 0 K (Hartree): -401.958481
Internal energy at 298.15 K (Hartree): -401.950662
Enthalpy at 298.15 K (Hartree): -401.949717
Free energy at 298.15 K (Hartree): -401.992094
Heat capacity at 298.15 K (cal/mol K): 29.254
Atomization energy at 0 K (kcal/mol): -1807.3388716201
Atomization energy at 298.15 K (kcal/mol): -1818.4307207041
Atomization enthalpy at 298.15 K (kcal/mol): -1828.506005208
Atomization free energy at 298.15 K (kcal/mol): -1685.553807427