Molecule SMILES: CCC1CN2N=CN=C12
Rotational constants A, B, C (GHz): 3.52228, 1.27843, 0.999
Dipole moment mu (Debye): 3.6869
Isotropic polarizability alpha (Bohr^3): 77.63
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2728
Electronic spatial extent r2 (Bohr^2): 1195.7008
Zero-point vibrational energy (Hartree): 0.150104
Internal energy at 0 K (Hartree): -398.121371
Internal energy at 298.15 K (Hartree): -398.113392
Enthalpy at 298.15 K (Hartree): -398.112448
Free energy at 298.15 K (Hartree): -398.154652
Heat capacity at 298.15 K (cal/mol K): 29.079
Atomization energy at 0 K (kcal/mol): -1748.678702791
Atomization energy at 298.15 K (kcal/mol): -1759.669522926
Atomization enthalpy at 298.15 K (kcal/mol): -1769.745434939
Atomization free energy at 298.15 K (kcal/mol): -1626.3251154441