Molecule SMILES: CN(C)C(C=O)C#C
Rotational constants A, B, C (GHz): 2.58102, 1.70826, 1.29362
Dipole moment mu (Debye): 2.6396
Isotropic polarizability alpha (Bohr^3): 70.59
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.2026
Electronic spatial extent r2 (Bohr^2): 1008.675
Zero-point vibrational energy (Hartree): 0.138226
Internal energy at 0 K (Hartree): -363.812567
Internal energy at 298.15 K (Hartree): -363.803181
Enthalpy at 298.15 K (Hartree): -363.802237
Free energy at 298.15 K (Hartree): -363.846633
Heat capacity at 298.15 K (cal/mol K): 32.983
Atomization energy at 0 K (kcal/mol): -1619.624574342
Atomization energy at 298.15 K (kcal/mol): -1628.84393657
Atomization enthalpy at 298.15 K (kcal/mol): -1638.327480087
Atomization free energy at 298.15 K (kcal/mol): -1507.250890131