Molecule SMILES: CCCN=C(C(=O)C)N
Rotational constants A, B, C (GHz): 3.67792, 0.75288, 0.66894
Dipole moment mu (Debye): 2.0255
Isotropic polarizability alpha (Bohr^3): 84.29
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): -0.0487
HOMO-LUMO gap (Hartree): 0.1866
Electronic spatial extent r2 (Bohr^2): 1746.48
Zero-point vibrational energy (Hartree): 0.180146
Internal energy at 0 K (Hartree): -420.44361
Internal energy at 298.15 K (Hartree): -420.432624
Enthalpy at 298.15 K (Hartree): -420.43168
Free energy at 298.15 K (Hartree): -420.48066
Heat capacity at 298.15 K (cal/mol K): 38.753
Atomization energy at 0 K (kcal/mol): -1962.472274109
Atomization energy at 298.15 K (kcal/mol): -1974.241832913
Atomization enthalpy at 298.15 K (kcal/mol): -1986.096732941
Atomization free energy at 298.15 K (kcal/mol): -1822.479408772