Molecule SMILES: Cn1c2c(cn1)nn[nH]2
Rotational constants A, B, C (GHz): 3.59407, 1.67839, 1.15248
Dipole moment mu (Debye): 4.8677
Isotropic polarizability alpha (Bohr^3): 69.86
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 979.4295
Zero-point vibrational energy (Hartree): 0.103888
Internal energy at 0 K (Hartree): -429.023614
Internal energy at 298.15 K (Hartree): -429.016443
Enthalpy at 298.15 K (Hartree): -429.015499
Free energy at 298.15 K (Hartree): -429.056134
Heat capacity at 298.15 K (cal/mol K): 26.022
Atomization energy at 0 K (kcal/mol): -1390.469582704
Atomization energy at 298.15 K (kcal/mol): -1398.411964117
Atomization enthalpy at 298.15 K (kcal/mol): -1406.11589211
Atomization free energy at 298.15 K (kcal/mol): -1293.764170714