Molecule SMILES: CC#CC1N=CNC1=O
Rotational constants A, B, C (GHz): 3.16902, 1.04764, 0.85293
Dipole moment mu (Debye): 2.2393
Isotropic polarizability alpha (Bohr^3): 75.42
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1345.8491
Zero-point vibrational energy (Hartree): 0.112355
Internal energy at 0 K (Hartree): -416.825489
Internal energy at 298.15 K (Hartree): -416.816732
Enthalpy at 298.15 K (Hartree): -416.815788
Free energy at 298.15 K (Hartree): -416.860836
Heat capacity at 298.15 K (cal/mol K): 30.257
Atomization energy at 0 K (kcal/mol): -1575.623643262
Atomization energy at 298.15 K (kcal/mol): -1583.4606031631
Atomization enthalpy at 298.15 K (kcal/mol): -1591.757527161
Atomization free energy at 298.15 K (kcal/mol): -1474.675015414