Molecule SMILES: CN1C(CC=O)C1C#C
Rotational constants A, B, C (GHz): 2.64898, 1.04542, 0.97068
Dipole moment mu (Debye): 2.0824
Isotropic polarizability alpha (Bohr^3): 79.39
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.2048
Electronic spatial extent r2 (Bohr^2): 1296.23
Zero-point vibrational energy (Hartree): 0.143899
Internal energy at 0 K (Hartree): -401.885427
Internal energy at 298.15 K (Hartree): -401.875578
Enthalpy at 298.15 K (Hartree): -401.874633
Free energy at 298.15 K (Hartree): -401.921104
Heat capacity at 298.15 K (cal/mol K): 34.867
Atomization energy at 0 K (kcal/mol): -1761.496829134
Atomization energy at 298.15 K (kcal/mol): -1771.3148349481
Atomization enthalpy at 298.15 K (kcal/mol): -1781.390119452
Atomization free energy at 298.15 K (kcal/mol): -1641.006943517