Molecule SMILES: CC1(CN=C(O1)C#C)C
Rotational constants A, B, C (GHz): 3.49942, 1.09656, 1.02603
Dipole moment mu (Debye): 1.7773
Isotropic polarizability alpha (Bohr^3): 81.52
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.026
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1244.4401
Zero-point vibrational energy (Hartree): 0.14558
Internal energy at 0 K (Hartree): -401.943235
Internal energy at 298.15 K (Hartree): -401.934141
Enthalpy at 298.15 K (Hartree): -401.933197
Free energy at 298.15 K (Hartree): -401.977307
Heat capacity at 298.15 K (cal/mol K): 34.012
Atomization energy at 0 K (kcal/mol): -1797.7718694061
Atomization energy at 298.15 K (kcal/mol): -1808.0636445151
Atomization enthalpy at 298.15 K (kcal/mol): -1818.139556528
Atomization free energy at 298.15 K (kcal/mol): -1676.274831844