Molecule SMILES: c1c[nH]cc1C2COC2
Rotational constants A, B, C (GHz): 4.80861, 0.96306, 0.90852
Dipole moment mu (Debye): 3.1084
Isotropic polarizability alpha (Bohr^3): 77.98
HOMO energy (Hartree): -0.2065
LUMO energy (Hartree): 0.0366
HOMO-LUMO gap (Hartree): 0.2431
Electronic spatial extent r2 (Bohr^2): 1300.4365
Zero-point vibrational energy (Hartree): 0.150091
Internal energy at 0 K (Hartree): -401.957085
Internal energy at 298.15 K (Hartree): -401.949223
Enthalpy at 298.15 K (Hartree): -401.948279
Free energy at 298.15 K (Hartree): -401.990929
Heat capacity at 298.15 K (cal/mol K): 29.313
Atomization energy at 0 K (kcal/mol): -1806.4628690561
Atomization energy at 298.15 K (kcal/mol): -1817.527735253
Atomization enthalpy at 298.15 K (kcal/mol): -1827.603647266
Atomization free energy at 298.15 K (kcal/mol): -1684.822759442