Molecule SMILES: Cn1c(c[nH]c1=O)C#C
Rotational constants A, B, C (GHz): 3.41328, 1.34781, 0.97219
Dipole moment mu (Debye): 2.9724
Isotropic polarizability alpha (Bohr^3): 78.53
HOMO energy (Hartree): -0.1951
LUMO energy (Hartree): -0.013
HOMO-LUMO gap (Hartree): 0.1821
Electronic spatial extent r2 (Bohr^2): 1137.325
Zero-point vibrational energy (Hartree): 0.112518
Internal energy at 0 K (Hartree): -416.838784
Internal energy at 298.15 K (Hartree): -416.830186
Enthalpy at 298.15 K (Hartree): -416.829242
Free energy at 298.15 K (Hartree): -416.872025
Heat capacity at 298.15 K (cal/mol K): 31.435
Atomization energy at 0 K (kcal/mol): -1583.966375417
Atomization energy at 298.15 K (kcal/mol): -1591.903109249
Atomization enthalpy at 298.15 K (kcal/mol): -1600.200033247
Atomization free energy at 298.15 K (kcal/mol): -1481.696213615