Molecule SMILES: C(C1CN1)C1=NNN=C1
Rotational constants A, B, C (GHz): 4.96154, 0.90646, 0.83904
Dipole moment mu (Debye): 1.6394
Isotropic polarizability alpha (Bohr^3): 73.61
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0057
HOMO-LUMO gap (Hartree): 0.2406
Electronic spatial extent r2 (Bohr^2): 1362.1396
Zero-point vibrational energy (Hartree): 0.139254
Internal energy at 0 K (Hartree): -414.16266
Internal energy at 298.15 K (Hartree): -414.154837
Enthalpy at 298.15 K (Hartree): -414.153893
Free energy at 298.15 K (Hartree): -414.196944
Heat capacity at 298.15 K (cal/mol K): 28.381
Atomization energy at 0 K (kcal/mol): -1625.983750548
Atomization energy at 298.15 K (kcal/mol): -1636.183281834
Atomization enthalpy at 298.15 K (kcal/mol): -1645.666197842
Atomization free energy at 298.15 K (kcal/mol): -1510.636928695