Molecule SMILES: CC#CC1CN1C(C)=O
Rotational constants A, B, C (GHz): 2.66844, 1.01777, 0.84042
Dipole moment mu (Debye): 3.0637
Isotropic polarizability alpha (Bohr^3): 83.06
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.2499
Electronic spatial extent r2 (Bohr^2): 1445.264
Zero-point vibrational energy (Hartree): 0.144412
Internal energy at 0 K (Hartree): -401.927137
Internal energy at 298.15 K (Hartree): -401.916803
Enthalpy at 298.15 K (Hartree): -401.915859
Free energy at 298.15 K (Hartree): -401.964455
Heat capacity at 298.15 K (cal/mol K): 34.976
Atomization energy at 0 K (kcal/mol): -1787.6702295241
Atomization energy at 298.15 K (kcal/mol): -1797.1838934731
Atomization enthalpy at 298.15 K (kcal/mol): -1807.259805486
Atomization free energy at 298.15 K (kcal/mol): -1668.2100861761