Molecule SMILES: CC(=N)N(CC#C)C=O
Rotational constants A, B, C (GHz): 1.78002, 1.57616, 0.96152
Dipole moment mu (Debye): 4.312
Isotropic polarizability alpha (Bohr^3): 77.08
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.2336
Electronic spatial extent r2 (Bohr^2): 1239.6706
Zero-point vibrational energy (Hartree): 0.133926
Internal energy at 0 K (Hartree): -417.999573
Internal energy at 298.15 K (Hartree): -417.98997
Enthalpy at 298.15 K (Hartree): -417.989026
Free energy at 298.15 K (Hartree): -418.034731
Heat capacity at 298.15 K (cal/mol K): 34.357
Atomization energy at 0 K (kcal/mol): -1684.520300104
Atomization energy at 298.15 K (kcal/mol): -1693.6034928791
Atomization enthalpy at 298.15 K (kcal/mol): -1703.086408887
Atomization free energy at 298.15 K (kcal/mol): -1570.082111283