Molecule SMILES: Cc1c(n[nH]n1)NC=N
Rotational constants A, B, C (GHz): 3.1858, 1.25666, 0.90628
Dipole moment mu (Debye): 3.0117
Isotropic polarizability alpha (Bohr^3): 75.81
HOMO energy (Hartree): -0.2122
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 1233.6199
Zero-point vibrational energy (Hartree): 0.126007
Internal energy at 0 K (Hartree): -430.253777
Internal energy at 298.15 K (Hartree): -430.245048
Enthalpy at 298.15 K (Hartree): -430.244103
Free energy at 298.15 K (Hartree): -430.288501
Heat capacity at 298.15 K (cal/mol K): 30.795
Atomization energy at 0 K (kcal/mol): -1534.556316757
Atomization energy at 298.15 K (kcal/mol): -1543.298144636
Atomization enthalpy at 298.15 K (kcal/mol): -1552.18743713
Atomization free energy at 298.15 K (kcal/mol): -1425.862972831