Molecule SMILES: CCCN(CC#C)C=O
Rotational constants A, B, C (GHz): 1.72139, 1.14934, 0.75297
Dipole moment mu (Debye): 3.7315
Isotropic polarizability alpha (Bohr^3): 83.03
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.2695
Electronic spatial extent r2 (Bohr^2): 1552.0987
Zero-point vibrational energy (Hartree): 0.16851
Internal energy at 0 K (Hartree): -403.140665
Internal energy at 298.15 K (Hartree): -403.130152
Enthalpy at 298.15 K (Hartree): -403.129208
Free energy at 298.15 K (Hartree): -403.177632
Heat capacity at 298.15 K (cal/mol K): 36.875
Atomization energy at 0 K (kcal/mol): -1921.3183513621
Atomization energy at 298.15 K (kcal/mol): -1932.4967966881
Atomization enthalpy at 298.15 K (kcal/mol): -1943.758700711
Atomization free energy at 298.15 K (kcal/mol): -1788.2669905831