Molecule SMILES: CCCN=c1[nH]nn[nH]1
Rotational constants A, B, C (GHz): 4.94352, 0.79464, 0.72662
Dipole moment mu (Debye): 1.3704
Isotropic polarizability alpha (Bohr^3): 76.74
HOMO energy (Hartree): -0.2132
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.1957
Electronic spatial extent r2 (Bohr^2): 1566.5352
Zero-point vibrational energy (Hartree): 0.147639
Internal energy at 0 K (Hartree): -431.415863
Internal energy at 298.15 K (Hartree): -431.406488
Enthalpy at 298.15 K (Hartree): -431.405544
Free energy at 298.15 K (Hartree): -431.451333
Heat capacity at 298.15 K (cal/mol K): 32.792
Atomization energy at 0 K (kcal/mol): -1635.924120617
Atomization energy at 298.15 K (kcal/mol): -1646.0376831701
Atomization enthalpy at 298.15 K (kcal/mol): -1656.113595183
Atomization free energy at 298.15 K (kcal/mol): -1514.327936633