Molecule SMILES: ON=C1C2CCCC1N2
Rotational constants A, B, C (GHz): 2.9474, 1.31751, 1.22503
Dipole moment mu (Debye): 0.1326
Isotropic polarizability alpha (Bohr^3): 78.63
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2473
Electronic spatial extent r2 (Bohr^2): 1109.0244
Zero-point vibrational energy (Hartree): 0.161983
Internal energy at 0 K (Hartree): -419.144116
Internal energy at 298.15 K (Hartree): -419.136277
Enthalpy at 298.15 K (Hartree): -419.135333
Free energy at 298.15 K (Hartree): -419.176418
Heat capacity at 298.15 K (cal/mol K): 30.919
Atomization energy at 0 K (kcal/mol): -1774.879713577
Atomization energy at 298.15 K (kcal/mol): -1786.8469377161
Atomization enthalpy at 298.15 K (kcal/mol): -1797.515845734
Atomization free energy at 298.15 K (kcal/mol): -1645.2783972801