Molecule SMILES: Cn1cnc(n1)C(=N)N
Rotational constants A, B, C (GHz): 4.3001, 1.12009, 0.89515
Dipole moment mu (Debye): 3.7079
Isotropic polarizability alpha (Bohr^3): 74.92
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): -0.0129
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 1260.5244
Zero-point vibrational energy (Hartree): 0.126626
Internal energy at 0 K (Hartree): -430.281844
Internal energy at 298.15 K (Hartree): -430.273444
Enthalpy at 298.15 K (Hartree): -430.2725
Free energy at 298.15 K (Hartree): -430.315362
Heat capacity at 298.15 K (cal/mol K): 30.487
Atomization energy at 0 K (kcal/mol): -1552.16861186
Atomization energy at 298.15 K (kcal/mol): -1561.1168902
Atomization enthalpy at 298.15 K (kcal/mol): -1570.006810203
Atomization free energy at 298.15 K (kcal/mol): -1442.71849208