Molecule SMILES: CC1=NNN=C1C1CN1
Rotational constants A, B, C (GHz): 3.05594, 1.31658, 0.99049
Dipole moment mu (Debye): 1.4406
Isotropic polarizability alpha (Bohr^3): 75.1
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1185.8799
Zero-point vibrational energy (Hartree): 0.138599
Internal energy at 0 K (Hartree): -414.173924
Internal energy at 298.15 K (Hartree): -414.165742
Enthalpy at 298.15 K (Hartree): -414.164798
Free energy at 298.15 K (Hartree): -414.20755
Heat capacity at 298.15 K (cal/mol K): 29.597
Atomization energy at 0 K (kcal/mol): -1633.052011924
Atomization energy at 298.15 K (kcal/mol): -1643.026267479
Atomization enthalpy at 298.15 K (kcal/mol): -1652.509183487
Atomization free energy at 298.15 K (kcal/mol): -1517.292289149