Molecule SMILES: O=CN1CC1(C=O)C#C
Rotational constants A, B, C (GHz): 2.7528, 1.23064, 0.97482
Dipole moment mu (Debye): 0.8631
Isotropic polarizability alpha (Bohr^3): 71.12
HOMO energy (Hartree): -0.2665
LUMO energy (Hartree): -0.0523
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 1173.6465
Zero-point vibrational energy (Hartree): 0.097104
Internal energy at 0 K (Hartree): -436.642339
Internal energy at 298.15 K (Hartree): -436.633436
Enthalpy at 298.15 K (Hartree): -436.632492
Free energy at 298.15 K (Hartree): -436.676461
Heat capacity at 298.15 K (cal/mol K): 31.176
Atomization energy at 0 K (kcal/mol): -1472.966308407
Atomization energy at 298.15 K (kcal/mol): -1479.8230992501
Atomization enthalpy at 298.15 K (kcal/mol): -1487.527027243
Atomization free energy at 298.15 K (kcal/mol): -1377.9865461671