Molecule SMILES: CCCN=C1CN=CN1
Rotational constants A, B, C (GHz): 6.05338, 0.69076, 0.62968
Dipole moment mu (Debye): 3.0085
Isotropic polarizability alpha (Bohr^3): 84.96
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): -0.0049
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 1788.4299
Zero-point vibrational energy (Hartree): 0.171213
Internal energy at 0 K (Hartree): -399.355892
Internal energy at 298.15 K (Hartree): -399.34641
Enthalpy at 298.15 K (Hartree): -399.345466
Free energy at 298.15 K (Hartree): -399.391322
Heat capacity at 298.15 K (cal/mol K): 33.844
Atomization energy at 0 K (kcal/mol): -1895.500121066
Atomization energy at 298.15 K (kcal/mol): -1907.324900662
Atomization enthalpy at 298.15 K (kcal/mol): -1918.586804685
Atomization free energy at 298.15 K (kcal/mol): -1761.124088788