Molecule SMILES: CC#CC1C(CO)N1C
Rotational constants A, B, C (GHz): 1.93711, 1.18536, 0.88077
Dipole moment mu (Debye): 2.248
Isotropic polarizability alpha (Bohr^3): 85.04
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): 0.0334
HOMO-LUMO gap (Hartree): 0.2533
Electronic spatial extent r2 (Bohr^2): 1422.8469
Zero-point vibrational energy (Hartree): 0.16843
Internal energy at 0 K (Hartree): -403.084599
Internal energy at 298.15 K (Hartree): -403.073863
Enthalpy at 298.15 K (Hartree): -403.072919
Free energy at 298.15 K (Hartree): -403.121909
Heat capacity at 298.15 K (cal/mol K): 37.263
Atomization energy at 0 K (kcal/mol): -1886.1364317681
Atomization energy at 298.15 K (kcal/mol): -1897.1749425871
Atomization enthalpy at 298.15 K (kcal/mol): -1908.43684661
Atomization free energy at 298.15 K (kcal/mol): -1753.3003065761