Molecule SMILES: OC1CNC1(C=O)C#C
Rotational constants A, B, C (GHz): 2.20513, 1.56278, 1.22861
Dipole moment mu (Debye): 3.1641
Isotropic polarizability alpha (Bohr^3): 72.13
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0511
HOMO-LUMO gap (Hartree): 0.1897
Electronic spatial extent r2 (Bohr^2): 1064.6693
Zero-point vibrational energy (Hartree): 0.121775
Internal energy at 0 K (Hartree): -437.821882
Internal energy at 298.15 K (Hartree): -437.81292
Enthalpy at 298.15 K (Hartree): -437.811976
Free energy at 298.15 K (Hartree): -437.855745
Heat capacity at 298.15 K (cal/mol K): 32.949
Atomization energy at 0 K (kcal/mol): -1585.2885368801
Atomization energy at 298.15 K (kcal/mol): -1593.8854101801
Atomization enthalpy at 298.15 K (kcal/mol): -1602.775330183
Atomization free energy at 298.15 K (kcal/mol): -1476.775288037