Molecule SMILES: CCC(C)N1N=CN=N1
Rotational constants A, B, C (GHz): 3.75625, 1.01257, 0.94295
Dipole moment mu (Debye): 3.0845
Isotropic polarizability alpha (Bohr^3): 77.03
HOMO energy (Hartree): -0.2834
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 1326.3535
Zero-point vibrational energy (Hartree): 0.160166
Internal energy at 0 K (Hartree): -415.387026
Internal energy at 298.15 K (Hartree): -415.378063
Enthalpy at 298.15 K (Hartree): -415.377119
Free energy at 298.15 K (Hartree): -415.422292
Heat capacity at 298.15 K (cal/mol K): 31.861
Atomization energy at 0 K (kcal/mol): -1766.432814928
Atomization energy at 298.15 K (kcal/mol): -1777.694091442
Atomization enthalpy at 298.15 K (kcal/mol): -1788.36299946
Atomization free energy at 298.15 K (kcal/mol): -1638.3312451411