Molecule SMILES: CN=COC(=O)CC#C
Rotational constants A, B, C (GHz): 3.14532, 0.82149, 0.68757
Dipole moment mu (Debye): 0.1378
Isotropic polarizability alpha (Bohr^3): 76.29
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.2365
Electronic spatial extent r2 (Bohr^2): 1625.124
Zero-point vibrational energy (Hartree): 0.120313
Internal energy at 0 K (Hartree): -437.87756
Internal energy at 298.15 K (Hartree): -437.867597
Enthalpy at 298.15 K (Hartree): -437.866653
Free energy at 298.15 K (Hartree): -437.914313
Heat capacity at 298.15 K (cal/mol K): 33.834
Atomization energy at 0 K (kcal/mol): -1620.226982982
Atomization energy at 298.15 K (kcal/mol): -1628.195719773
Atomization enthalpy at 298.15 K (kcal/mol): -1637.085639776
Atomization free energy at 298.15 K (kcal/mol): -1513.527235149