Molecule SMILES: CC#CC1(O)COC1=N
Rotational constants A, B, C (GHz): 2.72599, 1.00421, 0.95062
Dipole moment mu (Debye): 2.2458
Isotropic polarizability alpha (Bohr^3): 75.46
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.2609
Electronic spatial extent r2 (Bohr^2): 1342.1978
Zero-point vibrational energy (Hartree): 0.121853
Internal energy at 0 K (Hartree): -437.848554
Internal energy at 298.15 K (Hartree): -437.83892
Enthalpy at 298.15 K (Hartree): -437.837976
Free energy at 298.15 K (Hartree): -437.884842
Heat capacity at 298.15 K (cal/mol K): 33.243
Atomization energy at 0 K (kcal/mol): -1602.0254569281
Atomization energy at 298.15 K (kcal/mol): -1610.20064418
Atomization enthalpy at 298.15 K (kcal/mol): -1619.0905641831
Atomization free energy at 298.15 K (kcal/mol): -1495.03391741