Molecule SMILES: CC#CC1(N)CNC1=O
Rotational constants A, B, C (GHz): 2.67632, 0.99492, 0.95678
Dipole moment mu (Debye): 3.2896
Isotropic polarizability alpha (Bohr^3): 79.19
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2559
Electronic spatial extent r2 (Bohr^2): 1358.6698
Zero-point vibrational energy (Hartree): 0.134882
Internal energy at 0 K (Hartree): -417.994767
Internal energy at 298.15 K (Hartree): -417.984821
Enthalpy at 298.15 K (Hartree): -417.983877
Free energy at 298.15 K (Hartree): -418.0315
Heat capacity at 298.15 K (cal/mol K): 34.423
Atomization energy at 0 K (kcal/mol): -1681.5044918501
Atomization energy at 298.15 K (kcal/mol): -1690.3724490381
Atomization enthalpy at 298.15 K (kcal/mol): -1699.8553650461
Atomization free energy at 298.15 K (kcal/mol): -1568.054629704