Molecule SMILES: C1CN1c2n[nH]nn2
Rotational constants A, B, C (GHz): 6.40517, 1.59879, 1.34881
Dipole moment mu (Debye): 2.476
Isotropic polarizability alpha (Bohr^3): 60.1
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 859.5621
Zero-point vibrational energy (Hartree): 0.098167
Internal energy at 0 K (Hartree): -390.910949
Internal energy at 298.15 K (Hartree): -390.904624
Enthalpy at 298.15 K (Hartree): -390.90368
Free energy at 298.15 K (Hartree): -390.94226
Heat capacity at 298.15 K (cal/mol K): 22.639
Atomization energy at 0 K (kcal/mol): -1223.619332167
Atomization energy at 298.15 K (kcal/mol): -1231.203405941
Atomization enthalpy at 298.15 K (kcal/mol): -1238.314965438
Atomization free energy at 298.15 K (kcal/mol): -1135.282380201