Molecule SMILES: c1c2c([nH]n1)[nH]nc2O
Rotational constants A, B, C (GHz): 3.64315, 1.60437, 1.11431
Dipole moment mu (Debye): 2.8229
Isotropic polarizability alpha (Bohr^3): 64.99
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 976.419
Zero-point vibrational energy (Hartree): 0.0932
Internal energy at 0 K (Hartree): -448.929399
Internal energy at 298.15 K (Hartree): -448.922607
Enthalpy at 298.15 K (Hartree): -448.921663
Free energy at 298.15 K (Hartree): -448.960354
Heat capacity at 298.15 K (cal/mol K): 26.205
Atomization energy at 0 K (kcal/mol): -1343.619760764
Atomization energy at 298.15 K (kcal/mol): -1350.9114153441
Atomization enthalpy at 298.15 K (kcal/mol): -1358.022347332
Atomization free energy at 298.15 K (kcal/mol): -1252.669861322