Molecule SMILES: Cn1ccn2c1nnn2
Rotational constants A, B, C (GHz): 3.4997, 1.78836, 1.19266
Dipole moment mu (Debye): 7.1446
Isotropic polarizability alpha (Bohr^3): 69.06
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): -0.0132
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 955.8018
Zero-point vibrational energy (Hartree): 0.103535
Internal energy at 0 K (Hartree): -429.031513
Internal energy at 298.15 K (Hartree): -429.024521
Enthalpy at 298.15 K (Hartree): -429.023577
Free energy at 298.15 K (Hartree): -429.063531
Heat capacity at 298.15 K (cal/mol K): 25.511
Atomization energy at 0 K (kcal/mol): -1395.426276295
Atomization energy at 298.15 K (kcal/mol): -1403.480981819
Atomization enthalpy at 298.15 K (kcal/mol): -1411.184909812
Atomization free energy at 298.15 K (kcal/mol): -1298.405854787