Molecule SMILES: CCCN=c1[nH]cco1
Rotational constants A, B, C (GHz): 5.0546, 0.78323, 0.71759
Dipole moment mu (Debye): 3.0733
Isotropic polarizability alpha (Bohr^3): 81.18
HOMO energy (Hartree): -0.1866
LUMO energy (Hartree): 0.031
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 1615.3337
Zero-point vibrational energy (Hartree): 0.158974
Internal energy at 0 K (Hartree): -419.22801
Internal energy at 298.15 K (Hartree): -419.218566
Enthalpy at 298.15 K (Hartree): -419.217622
Free energy at 298.15 K (Hartree): -419.264161
Heat capacity at 298.15 K (cal/mol K): 33.59
Atomization energy at 0 K (kcal/mol): -1827.523953623
Atomization energy at 298.15 K (kcal/mol): -1838.484025817
Atomization enthalpy at 298.15 K (kcal/mol): -1849.152933835
Atomization free energy at 298.15 K (kcal/mol): -1700.337919467