Molecule SMILES: CC1(CCN1C=O)C#C
Rotational constants A, B, C (GHz): 2.23291, 1.34442, 1.13791
Dipole moment mu (Debye): 4.0417
Isotropic polarizability alpha (Bohr^3): 79.89
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2646
Electronic spatial extent r2 (Bohr^2): 1175.0681
Zero-point vibrational energy (Hartree): 0.145454
Internal energy at 0 K (Hartree): -401.927081
Internal energy at 298.15 K (Hartree): -401.917651
Enthalpy at 298.15 K (Hartree): -401.916707
Free energy at 298.15 K (Hartree): -401.961763
Heat capacity at 298.15 K (cal/mol K): 34.153
Atomization energy at 0 K (kcal/mol): -1787.63508902
Atomization energy at 298.15 K (kcal/mol): -1797.716021105
Atomization enthalpy at 298.15 K (kcal/mol): -1807.791933118
Atomization free energy at 298.15 K (kcal/mol): -1666.5208319481