Molecule SMILES: CN(C)C(C#C)C(N)=O
Rotational constants A, B, C (GHz): 1.87293, 1.55824, 1.02355
Dipole moment mu (Debye): 3.4534
Isotropic polarizability alpha (Bohr^3): 78.86
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.2434
Electronic spatial extent r2 (Bohr^2): 1230.4811
Zero-point vibrational energy (Hartree): 0.156506
Internal energy at 0 K (Hartree): -419.185959
Internal energy at 298.15 K (Hartree): -419.17556
Enthalpy at 298.15 K (Hartree): -419.174615
Free energy at 298.15 K (Hartree): -419.221133
Heat capacity at 298.15 K (cal/mol K): 37.962
Atomization energy at 0 K (kcal/mol): -1801.1365726641
Atomization energy at 298.15 K (kcal/mol): -1811.4973737631
Atomization enthalpy at 298.15 K (kcal/mol): -1822.165654272
Atomization free energy at 298.15 K (kcal/mol): -1673.3374622151