Molecule SMILES: Cc1c2c(c[nH]1)nco2
Rotational constants A, B, C (GHz): 3.39138, 1.65601, 1.12047
Dipole moment mu (Debye): 3.1179
Isotropic polarizability alpha (Bohr^3): 74.61
HOMO energy (Hartree): -0.1943
LUMO energy (Hartree): 0.0005
HOMO-LUMO gap (Hartree): 0.1949
Electronic spatial extent r2 (Bohr^2): 1022.4126
Zero-point vibrational energy (Hartree): 0.115374
Internal energy at 0 K (Hartree): -416.848833
Internal energy at 298.15 K (Hartree): -416.841638
Enthalpy at 298.15 K (Hartree): -416.840694
Free energy at 298.15 K (Hartree): -416.880645
Heat capacity at 298.15 K (cal/mol K): 27.314
Atomization energy at 0 K (kcal/mol): -1590.2722133581
Atomization energy at 298.15 K (kcal/mol): -1599.089342317
Atomization enthalpy at 298.15 K (kcal/mol): -1607.386266315
Atomization free energy at 298.15 K (kcal/mol): -1487.105341195