Molecule SMILES: c1c([nH]nn1)C2(CC2)O
Rotational constants A, B, C (GHz): 3.82268, 1.23521, 1.02822
Dipole moment mu (Debye): 4.5898
Isotropic polarizability alpha (Bohr^3): 70.77
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0015
HOMO-LUMO gap (Hartree): 0.2451
Electronic spatial extent r2 (Bohr^2): 1132.0544
Zero-point vibrational energy (Hartree): 0.125524
Internal energy at 0 K (Hartree): -434.046649
Internal energy at 298.15 K (Hartree): -434.038962
Enthalpy at 298.15 K (Hartree): -434.038018
Free energy at 298.15 K (Hartree): -434.079379
Heat capacity at 298.15 K (cal/mol K): 29.271
Atomization energy at 0 K (kcal/mol): -1565.4567424441
Atomization energy at 298.15 K (kcal/mol): -1574.8530622101
Atomization enthalpy at 298.15 K (kcal/mol): -1583.742982213
Atomization free energy at 298.15 K (kcal/mol): -1455.8723357381