Molecule SMILES: Cc1c[nH]cn1
Rotational constants A, B, C (GHz): 9.00788, 3.50963, 2.56569
Dipole moment mu (Debye): 3.3147
Isotropic polarizability alpha (Bohr^3): 51.32
HOMO energy (Hartree): -0.2157
LUMO energy (Hartree): 0.0376
HOMO-LUMO gap (Hartree): 0.2533
Electronic spatial extent r2 (Bohr^2): 500.6403
Zero-point vibrational energy (Hartree): 0.098598
Internal energy at 0 K (Hartree): -265.457424
Internal energy at 298.15 K (Hartree): -265.451994
Enthalpy at 298.15 K (Hartree): -265.45105
Free energy at 298.15 K (Hartree): -265.486153
Heat capacity at 298.15 K (cal/mol K): 19.536
Atomization energy at 0 K (kcal/mol): -1192.879548784
Atomization energy at 298.15 K (kcal/mol): -1200.137317878
Atomization enthalpy at 298.15 K (kcal/mol): -1206.657136388
Atomization free energy at 298.15 K (kcal/mol): -1115.415445261