Molecule SMILES: C#Cc1cncoc1=O
Rotational constants A, B, C (GHz): 3.17008, 1.52914, 1.03155
Dipole moment mu (Debye): 2.1913
Isotropic polarizability alpha (Bohr^3): 74.09
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): -0.0855
HOMO-LUMO gap (Hartree): 0.1655
Electronic spatial extent r2 (Bohr^2): 1043.1626
Zero-point vibrational energy (Hartree): 0.07751
Internal energy at 0 K (Hartree): -435.508771
Internal energy at 298.15 K (Hartree): -435.501533
Enthalpy at 298.15 K (Hartree): -435.500589
Free energy at 298.15 K (Hartree): -435.540695
Heat capacity at 298.15 K (cal/mol K): 26.723
Atomization energy at 0 K (kcal/mol): -1389.4938062091
Atomization energy at 298.15 K (kcal/mol): -1395.618294049
Atomization enthalpy at 298.15 K (kcal/mol): -1402.136230032
Atomization free energy at 298.15 K (kcal/mol): -1306.505740959