Molecule SMILES: CC1N=COCC1C#C
Rotational constants A, B, C (GHz): 2.0454, 1.80725, 1.27304
Dipole moment mu (Debye): 1.9244
Isotropic polarizability alpha (Bohr^3): 77.53
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 1062.3737
Zero-point vibrational energy (Hartree): 0.147796
Internal energy at 0 K (Hartree): -401.929236
Internal energy at 298.15 K (Hartree): -401.920728
Enthalpy at 298.15 K (Hartree): -401.919784
Free energy at 298.15 K (Hartree): -401.962219
Heat capacity at 298.15 K (cal/mol K): 32.262
Atomization energy at 0 K (kcal/mol): -1788.987370915
Atomization energy at 298.15 K (kcal/mol): -1799.646866298
Atomization enthalpy at 298.15 K (kcal/mol): -1809.722778311
Atomization free energy at 298.15 K (kcal/mol): -1666.806976052