Molecule SMILES: Cc1c[nH]c2c1COC2
Rotational constants A, B, C (GHz): 3.07595, 1.50166, 1.02849
Dipole moment mu (Debye): 2.6321
Isotropic polarizability alpha (Bohr^3): 79.54
HOMO energy (Hartree): -0.1957
LUMO energy (Hartree): 0.0451
HOMO-LUMO gap (Hartree): 0.2408
Electronic spatial extent r2 (Bohr^2): 1143.0987
Zero-point vibrational energy (Hartree): 0.149628
Internal energy at 0 K (Hartree): -401.978423
Internal energy at 298.15 K (Hartree): -401.970248
Enthalpy at 298.15 K (Hartree): -401.969304
Free energy at 298.15 K (Hartree): -402.011364
Heat capacity at 298.15 K (cal/mol K): 30.373
Atomization energy at 0 K (kcal/mol): -1819.8526560981
Atomization energy at 298.15 K (kcal/mol): -1830.7211119781
Atomization enthalpy at 298.15 K (kcal/mol): -1840.797023991
Atomization free energy at 298.15 K (kcal/mol): -1697.6459058571