Molecule SMILES: CC(CC(N)=O)C#C
Rotational constants A, B, C (GHz): 4.27877, 1.09443, 0.98819
Dipole moment mu (Debye): 3.4142
Isotropic polarizability alpha (Bohr^3): 70.78
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0258
HOMO-LUMO gap (Hartree): 0.2738
Electronic spatial extent r2 (Bohr^2): 1197.16
Zero-point vibrational energy (Hartree): 0.139558
Internal energy at 0 K (Hartree): -363.871568
Internal energy at 298.15 K (Hartree): -363.861978
Enthalpy at 298.15 K (Hartree): -363.861034
Free energy at 298.15 K (Hartree): -363.906475
Heat capacity at 298.15 K (cal/mol K): 33.96
Atomization energy at 0 K (kcal/mol): -1656.6482328511
Atomization energy at 298.15 K (kcal/mol): -1665.7395832431
Atomization enthalpy at 298.15 K (kcal/mol): -1675.22312676
Atomization free energy at 298.15 K (kcal/mol): -1544.8022837091