Molecule SMILES: OC1CN(C=O)C1C#C
Rotational constants A, B, C (GHz): 2.36132, 1.35078, 0.95444
Dipole moment mu (Debye): 4.0516
Isotropic polarizability alpha (Bohr^3): 73.4
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2653
Electronic spatial extent r2 (Bohr^2): 1205.2173
Zero-point vibrational energy (Hartree): 0.121953
Internal energy at 0 K (Hartree): -437.845102
Internal energy at 298.15 K (Hartree): -437.835778
Enthalpy at 298.15 K (Hartree): -437.834834
Free energy at 298.15 K (Hartree): -437.880654
Heat capacity at 298.15 K (cal/mol K): 32.526
Atomization energy at 0 K (kcal/mol): -1599.85929586
Atomization energy at 298.15 K (kcal/mol): -1608.229010902
Atomization enthalpy at 298.15 K (kcal/mol): -1617.118930905
Atomization free energy at 298.15 K (kcal/mol): -1492.405909718