Molecule SMILES: C#CCC1CN(C1)C=O
Rotational constants A, B, C (GHz): 5.84008, 0.73039, 0.6832
Dipole moment mu (Debye): 3.7715
Isotropic polarizability alpha (Bohr^3): 80.66
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2652
Electronic spatial extent r2 (Bohr^2): 1598.6596
Zero-point vibrational energy (Hartree): 0.14636
Internal energy at 0 K (Hartree): -401.923633
Internal energy at 298.15 K (Hartree): -401.914259
Enthalpy at 298.15 K (Hartree): -401.913315
Free energy at 298.15 K (Hartree): -401.959609
Heat capacity at 298.15 K (cal/mol K): 32.816
Atomization energy at 0 K (kcal/mol): -1785.471437988
Atomization energy at 298.15 K (kcal/mol): -1795.587510577
Atomization enthalpy at 298.15 K (kcal/mol): -1805.66342259
Atomization free energy at 298.15 K (kcal/mol): -1665.169177562