Molecule SMILES: CC1NC(CC1=O)C#C
Rotational constants A, B, C (GHz): 2.66433, 1.26559, 1.07076
Dipole moment mu (Debye): 2.5254
Isotropic polarizability alpha (Bohr^3): 77.6
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 1190.4586
Zero-point vibrational energy (Hartree): 0.146634
Internal energy at 0 K (Hartree): -401.937515
Internal energy at 298.15 K (Hartree): -401.928607
Enthalpy at 298.15 K (Hartree): -401.927662
Free energy at 298.15 K (Hartree): -401.97135
Heat capacity at 298.15 K (cal/mol K): 33.442
Atomization energy at 0 K (kcal/mol): -1794.1825179261
Atomization energy at 298.15 K (kcal/mol): -1804.5910097091
Atomization enthalpy at 298.15 K (kcal/mol): -1814.666294213
Atomization free energy at 298.15 K (kcal/mol): -1672.536760731