Molecule SMILES: Cc1c(c2n(n1)CC2)O
Rotational constants A, B, C (GHz): 3.1598, 1.4698, 1.02264
Dipole moment mu (Debye): 1.2126
Isotropic polarizability alpha (Bohr^3): 77.83
HOMO energy (Hartree): -0.2
LUMO energy (Hartree): 0.0366
HOMO-LUMO gap (Hartree): 0.2366
Electronic spatial extent r2 (Bohr^2): 1144.9111
Zero-point vibrational energy (Hartree): 0.136571
Internal energy at 0 K (Hartree): -417.99052
Internal energy at 298.15 K (Hartree): -417.981901
Enthalpy at 298.15 K (Hartree): -417.980957
Free energy at 298.15 K (Hartree): -418.024853
Heat capacity at 298.15 K (cal/mol K): 30.764
Atomization energy at 0 K (kcal/mol): -1678.839461127
Atomization energy at 298.15 K (kcal/mol): -1688.540122758
Atomization enthalpy at 298.15 K (kcal/mol): -1698.023038766
Atomization free energy at 298.15 K (kcal/mol): -1563.883577381