Molecule SMILES: CCN(C=O)C(C)C#C
Rotational constants A, B, C (GHz): 2.03365, 1.21723, 1.06843
Dipole moment mu (Debye): 3.74
Isotropic polarizability alpha (Bohr^3): 82.37
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1299.291
Zero-point vibrational energy (Hartree): 0.168029
Internal energy at 0 K (Hartree): -403.13789
Internal energy at 298.15 K (Hartree): -403.12735
Enthalpy at 298.15 K (Hartree): -403.126405
Free energy at 298.15 K (Hartree): -403.1739
Heat capacity at 298.15 K (cal/mol K): 37.673
Atomization energy at 0 K (kcal/mol): -1919.5770138871
Atomization energy at 298.15 K (kcal/mol): -1930.73851647
Atomization enthalpy at 298.15 K (kcal/mol): -1941.999792984
Atomization free energy at 298.15 K (kcal/mol): -1785.925126995