Molecule SMILES: Cn1cnn2c1ncc2
Rotational constants A, B, C (GHz): 3.42976, 1.80436, 1.1912
Dipole moment mu (Debye): 3.1883
Isotropic polarizability alpha (Bohr^3): 73.04
HOMO energy (Hartree): -0.2083
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 974.8168
Zero-point vibrational energy (Hartree): 0.116289
Internal energy at 0 K (Hartree): -413.013771
Internal energy at 298.15 K (Hartree): -413.006703
Enthalpy at 298.15 K (Hartree): -413.005758
Free energy at 298.15 K (Hartree): -413.045766
Heat capacity at 298.15 K (cal/mol K): 26.187
Atomization energy at 0 K (kcal/mol): -1532.897182961
Atomization energy at 298.15 K (kcal/mol): -1541.793378054
Atomization enthalpy at 298.15 K (kcal/mol): -1550.089674543
Atomization free energy at 298.15 K (kcal/mol): -1429.484954779