Molecule SMILES: CC12NC1C1NC21
Rotational constants A, B, C (GHz): 5.34175, 2.66284, 2.31143
Dipole moment mu (Debye): 2.9546
Isotropic polarizability alpha (Bohr^3): 60.64
HOMO energy (Hartree): -0.1972
LUMO energy (Hartree): 0.0741
HOMO-LUMO gap (Hartree): 0.2714
Electronic spatial extent r2 (Bohr^2): 630.6225
Zero-point vibrational energy (Hartree): 0.125269
Internal energy at 0 K (Hartree): -304.586424
Internal energy at 298.15 K (Hartree): -304.58037
Enthalpy at 298.15 K (Hartree): -304.579425
Free energy at 298.15 K (Hartree): -304.615778
Heat capacity at 298.15 K (cal/mol K): 24.154
Atomization energy at 0 K (kcal/mol): -1369.637538922
Atomization energy at 298.15 K (kcal/mol): -1379.170028141
Atomization enthalpy at 298.15 K (kcal/mol): -1387.467579648
Atomization free energy at 298.15 K (kcal/mol): -1270.067548347