Molecule SMILES: CC1CN(C=O)C1C#C
Rotational constants A, B, C (GHz): 2.31085, 1.32933, 0.93854
Dipole moment mu (Debye): 4.1381
Isotropic polarizability alpha (Bohr^3): 80.33
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 1261.9939
Zero-point vibrational energy (Hartree): 0.145842
Internal energy at 0 K (Hartree): -401.925064
Internal energy at 298.15 K (Hartree): -401.915578
Enthalpy at 298.15 K (Hartree): -401.914634
Free energy at 298.15 K (Hartree): -401.960932
Heat capacity at 298.15 K (cal/mol K): 33.605
Atomization energy at 0 K (kcal/mol): -1786.369403367
Atomization energy at 298.15 K (kcal/mol): -1796.415194948
Atomization enthalpy at 298.15 K (kcal/mol): -1806.491106961
Atomization free energy at 298.15 K (kcal/mol): -1665.999371969