Molecule SMILES: Cc1c2n(nn1)CC2
Rotational constants A, B, C (GHz): 4.18552, 2.02504, 1.40101
Dipole moment mu (Debye): 4.9771
Isotropic polarizability alpha (Bohr^3): 68.56
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0122
HOMO-LUMO gap (Hartree): 0.2512
Electronic spatial extent r2 (Bohr^2): 865.6326
Zero-point vibrational energy (Hartree): 0.120563
Internal energy at 0 K (Hartree): -358.812473
Internal energy at 298.15 K (Hartree): -358.805529
Enthalpy at 298.15 K (Hartree): -358.804585
Free energy at 298.15 K (Hartree): -358.844266
Heat capacity at 298.15 K (cal/mol K): 24.911
Atomization energy at 0 K (kcal/mol): -1459.0330985711
Atomization energy at 298.15 K (kcal/mol): -1468.00710478
Atomization enthalpy at 298.15 K (kcal/mol): -1476.304656287
Atomization free energy at 298.15 K (kcal/mol): -1358.2438580091