Molecule SMILES: CCCN=c1[nH]cno1
Rotational constants A, B, C (GHz): 4.93758, 0.80181, 0.73273
Dipole moment mu (Debye): 3.2869
Isotropic polarizability alpha (Bohr^3): 77.27
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): 0.0011
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1567.4883
Zero-point vibrational energy (Hartree): 0.147453
Internal energy at 0 K (Hartree): -435.256818
Internal energy at 298.15 K (Hartree): -435.247693
Enthalpy at 298.15 K (Hartree): -435.246749
Free energy at 298.15 K (Hartree): -435.292919
Heat capacity at 298.15 K (cal/mol K): 32.223
Atomization energy at 0 K (kcal/mol): -1696.997061551
Atomization energy at 298.15 K (kcal/mol): -1707.2681288631
Atomization enthalpy at 298.15 K (kcal/mol): -1717.344040876
Atomization free energy at 298.15 K (kcal/mol): -1576.157025912