Molecule SMILES: CN1C(C#C)C1C(C)=O
Rotational constants A, B, C (GHz): 2.24995, 1.38246, 1.16512
Dipole moment mu (Debye): 1.7043
Isotropic polarizability alpha (Bohr^3): 80.83
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): -0.0282
HOMO-LUMO gap (Hartree): 0.2005
Electronic spatial extent r2 (Bohr^2): 1169.3016
Zero-point vibrational energy (Hartree): 0.1438
Internal energy at 0 K (Hartree): -401.897982
Internal energy at 298.15 K (Hartree): -401.888078
Enthalpy at 298.15 K (Hartree): -401.887134
Free energy at 298.15 K (Hartree): -401.932973
Heat capacity at 298.15 K (cal/mol K): 35.582
Atomization energy at 0 K (kcal/mol): -1769.3752046291
Atomization energy at 298.15 K (kcal/mol): -1779.1586974481
Atomization enthalpy at 298.15 K (kcal/mol): -1789.234609461
Atomization free energy at 298.15 K (kcal/mol): -1648.454847838