Molecule SMILES: Cn1c2cc[nH]c2nn1
Rotational constants A, B, C (GHz): 3.58769, 1.66014, 1.14318
Dipole moment mu (Debye): 3.7721
Isotropic polarizability alpha (Bohr^3): 74.65
HOMO energy (Hartree): -0.2143
LUMO energy (Hartree): -0.0068
HOMO-LUMO gap (Hartree): 0.2075
Electronic spatial extent r2 (Bohr^2): 1005.1359
Zero-point vibrational energy (Hartree): 0.11596
Internal energy at 0 K (Hartree): -412.996276
Internal energy at 298.15 K (Hartree): -412.98914
Enthalpy at 298.15 K (Hartree): -412.988195
Free energy at 298.15 K (Hartree): -413.027839
Heat capacity at 298.15 K (cal/mol K): 27.082
Atomization energy at 0 K (kcal/mol): -1521.918913006
Atomization energy at 298.15 K (kcal/mol): -1530.772437487
Atomization enthalpy at 298.15 K (kcal/mol): -1539.068733976
Atomization free energy at 298.15 K (kcal/mol): -1418.235600936