Molecule SMILES: C1CN1c2c(n[nH]n2)N
Rotational constants A, B, C (GHz): 3.06756, 1.45873, 1.04957
Dipole moment mu (Debye): 0.7079
Isotropic polarizability alpha (Bohr^3): 72.2
HOMO energy (Hartree): -0.2001
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.2117
Electronic spatial extent r2 (Bohr^2): 1106.0495
Zero-point vibrational energy (Hartree): 0.126955
Internal energy at 0 K (Hartree): -430.215632
Internal energy at 298.15 K (Hartree): -430.207598
Enthalpy at 298.15 K (Hartree): -430.206653
Free energy at 298.15 K (Hartree): -430.248573
Heat capacity at 298.15 K (cal/mol K): 29.786
Atomization energy at 0 K (kcal/mol): -1510.619985952
Atomization energy at 298.15 K (kcal/mol): -1519.797932586
Atomization enthalpy at 298.15 K (kcal/mol): -1528.68722508
Atomization free energy at 298.15 K (kcal/mol): -1400.807793479