Molecule SMILES: CC1(CO)CN1CC#C
Rotational constants A, B, C (GHz): 3.3539, 0.97934, 0.95424
Dipole moment mu (Debye): 1.7418
Isotropic polarizability alpha (Bohr^3): 81.04
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0327
HOMO-LUMO gap (Hartree): 0.2675
Electronic spatial extent r2 (Bohr^2): 1330.6411
Zero-point vibrational energy (Hartree): 0.168103
Internal energy at 0 K (Hartree): -403.075656
Internal energy at 298.15 K (Hartree): -403.065544
Enthalpy at 298.15 K (Hartree): -403.064599
Free energy at 298.15 K (Hartree): -403.110746
Heat capacity at 298.15 K (cal/mol K): 37.372
Atomization energy at 0 K (kcal/mol): -1880.524618781
Atomization energy at 298.15 K (kcal/mol): -1891.954695216
Atomization enthalpy at 298.15 K (kcal/mol): -1903.21597173
Atomization free energy at 298.15 K (kcal/mol): -1746.295423609