Molecule SMILES: OC1CNC(C#C)C1=O
Rotational constants A, B, C (GHz): 2.62322, 1.38141, 1.08918
Dipole moment mu (Debye): 2.0059
Isotropic polarizability alpha (Bohr^3): 70.33
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.042
HOMO-LUMO gap (Hartree): 0.1991
Electronic spatial extent r2 (Bohr^2): 1118.5628
Zero-point vibrational energy (Hartree): 0.123349
Internal energy at 0 K (Hartree): -437.851491
Internal energy at 298.15 K (Hartree): -437.842937
Enthalpy at 298.15 K (Hartree): -437.841992
Free energy at 298.15 K (Hartree): -437.885095
Heat capacity at 298.15 K (cal/mol K): 31.955
Atomization energy at 0 K (kcal/mol): -1603.8684508611
Atomization energy at 298.15 K (kcal/mol): -1612.721347833
Atomization enthalpy at 298.15 K (kcal/mol): -1621.610640327
Atomization free energy at 298.15 K (kcal/mol): -1495.192677187