Molecule SMILES: CCC1=NCC(=NC)N1
Rotational constants A, B, C (GHz): 4.29654, 0.91434, 0.76823
Dipole moment mu (Debye): 3.4324
Isotropic polarizability alpha (Bohr^3): 84.59
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): 0.0038
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1520.8648
Zero-point vibrational energy (Hartree): 0.170393
Internal energy at 0 K (Hartree): -399.365414
Internal energy at 298.15 K (Hartree): -399.355497
Enthalpy at 298.15 K (Hartree): -399.354552
Free energy at 298.15 K (Hartree): -399.40102
Heat capacity at 298.15 K (cal/mol K): 34.977
Atomization energy at 0 K (kcal/mol): -1901.475261764
Atomization energy at 298.15 K (kcal/mol): -1913.0270749451
Atomization enthalpy at 298.15 K (kcal/mol): -1924.288351459
Atomization free energy at 298.15 K (kcal/mol): -1767.2096710701