Molecule SMILES: C#Cc1coc(=O)[nH]1
Rotational constants A, B, C (GHz): 6.96906, 1.36247, 1.13966
Dipole moment mu (Debye): 4.3022
Isotropic polarizability alpha (Bohr^3): 62.35
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): -0.0304
HOMO-LUMO gap (Hartree): 0.1929
Electronic spatial extent r2 (Bohr^2): 939.6014
Zero-point vibrational energy (Hartree): 0.072078
Internal energy at 0 K (Hartree): -397.419663
Internal energy at 298.15 K (Hartree): -397.412958
Enthalpy at 298.15 K (Hartree): -397.412014
Free energy at 298.15 K (Hartree): -397.450532
Heat capacity at 298.15 K (cal/mol K): 24.807
Atomization energy at 0 K (kcal/mol): -1237.425785185
Atomization energy at 298.15 K (kcal/mol): -1242.995555069
Atomization enthalpy at 298.15 K (kcal/mol): -1248.921122556
Atomization free energy at 298.15 K (kcal/mol): -1162.902816345