Molecule SMILES: CC#CCN(C)C=O
Rotational constants A, B, C (GHz): 4.66783, 0.86581, 0.85388
Dipole moment mu (Debye): 4.0444
Isotropic polarizability alpha (Bohr^3): 75.04
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0258
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 1409.0387
Zero-point vibrational energy (Hartree): 0.140057
Internal energy at 0 K (Hartree): -363.861817
Internal energy at 298.15 K (Hartree): -363.852087
Enthalpy at 298.15 K (Hartree): -363.851143
Free energy at 298.15 K (Hartree): -363.898325
Heat capacity at 298.15 K (cal/mol K): 32.133
Atomization energy at 0 K (kcal/mol): -1650.529392592
Atomization energy at 298.15 K (kcal/mol): -1659.532891724
Atomization enthalpy at 298.15 K (kcal/mol): -1669.016435241
Atomization free energy at 298.15 K (kcal/mol): -1539.6880853591