Molecule SMILES: Cc1c[nH]nc1
Rotational constants A, B, C (GHz): 9.10398, 3.38084, 2.50355
Dipole moment mu (Debye): 2.2444
Isotropic polarizability alpha (Bohr^3): 51.05
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.2601
Electronic spatial extent r2 (Bohr^2): 508.6768
Zero-point vibrational energy (Hartree): 0.098771
Internal energy at 0 K (Hartree): -265.437885
Internal energy at 298.15 K (Hartree): -265.43239
Enthalpy at 298.15 K (Hartree): -265.431446
Free energy at 298.15 K (Hartree): -265.467001
Heat capacity at 298.15 K (cal/mol K): 19.376
Atomization energy at 0 K (kcal/mol): -1180.618650433
Atomization energy at 298.15 K (kcal/mol): -1187.835631442
Atomization enthalpy at 298.15 K (kcal/mol): -1194.355449952
Atomization free energy at 298.15 K (kcal/mol): -1103.397392893