Molecule SMILES: C1NC11C=CCC2NC12
Rotational constants A, B, C (GHz): 2.92917, 1.58982, 1.21509
Dipole moment mu (Debye): 2.3615
Isotropic polarizability alpha (Bohr^3): 81.99
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.2499
Electronic spatial extent r2 (Bohr^2): 1061.62
Zero-point vibrational energy (Hartree): 0.162352
Internal energy at 0 K (Hartree): -382.030358
Internal energy at 298.15 K (Hartree): -382.022998
Enthalpy at 298.15 K (Hartree): -382.022054
Free energy at 298.15 K (Hartree): -382.062105
Heat capacity at 298.15 K (cal/mol K): 29.919
Atomization energy at 0 K (kcal/mol): -1840.171397518
Atomization energy at 298.15 K (kcal/mol): -1852.439825977
Atomization enthalpy at 298.15 K (kcal/mol): -1863.108733995
Atomization free energy at 298.15 K (kcal/mol): -1710.477837398