Molecule SMILES: CC#CC1N(C)CC1=O
Rotational constants A, B, C (GHz): 2.26792, 1.16181, 0.84743
Dipole moment mu (Debye): 2.8648
Isotropic polarizability alpha (Bohr^3): 82.65
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): -0.026
HOMO-LUMO gap (Hartree): 0.1997
Electronic spatial extent r2 (Bohr^2): 1401.1935
Zero-point vibrational energy (Hartree): 0.144526
Internal energy at 0 K (Hartree): -401.91092
Internal energy at 298.15 K (Hartree): -401.900915
Enthalpy at 298.15 K (Hartree): -401.89997
Free energy at 298.15 K (Hartree): -401.947873
Heat capacity at 298.15 K (cal/mol K): 34.382
Atomization energy at 0 K (kcal/mol): -1777.493916071
Atomization energy at 298.15 K (kcal/mol): -1787.2140304811
Atomization enthalpy at 298.15 K (kcal/mol): -1797.289314985
Atomization free energy at 298.15 K (kcal/mol): -1657.8047319381