Molecule SMILES: CC1NC1C1=NNN=C1
Rotational constants A, B, C (GHz): 3.7892, 1.085, 1.05046
Dipole moment mu (Debye): 1.6679
Isotropic polarizability alpha (Bohr^3): 74.4
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0021
HOMO-LUMO gap (Hartree): 0.2422
Electronic spatial extent r2 (Bohr^2): 1196.3805
Zero-point vibrational energy (Hartree): 0.138799
Internal energy at 0 K (Hartree): -414.170012
Internal energy at 298.15 K (Hartree): -414.162121
Enthalpy at 298.15 K (Hartree): -414.161177
Free energy at 298.15 K (Hartree): -414.203139
Heat capacity at 298.15 K (cal/mol K): 29.174
Atomization energy at 0 K (kcal/mol): -1630.597196716
Atomization energy at 298.15 K (kcal/mol): -1640.75405739
Atomization enthalpy at 298.15 K (kcal/mol): -1650.236973398
Atomization free energy at 298.15 K (kcal/mol): -1514.5243469501