Molecule SMILES: CC#CC1C(C=O)N1C
Rotational constants A, B, C (GHz): 2.42081, 1.14208, 1.00189
Dipole moment mu (Debye): 1.2849
Isotropic polarizability alpha (Bohr^3): 84.31
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): -0.0364
HOMO-LUMO gap (Hartree): 0.1917
Electronic spatial extent r2 (Bohr^2): 1304.1983
Zero-point vibrational energy (Hartree): 0.144216
Internal energy at 0 K (Hartree): -401.89843
Internal energy at 298.15 K (Hartree): -401.888213
Enthalpy at 298.15 K (Hartree): -401.887268
Free energy at 298.15 K (Hartree): -401.934881
Heat capacity at 298.15 K (cal/mol K): 34.916
Atomization energy at 0 K (kcal/mol): -1769.6563286611
Atomization energy at 298.15 K (kcal/mol): -1779.2434111631
Atomization enthalpy at 298.15 K (kcal/mol): -1789.318695667
Atomization free energy at 298.15 K (kcal/mol): -1649.6521350101