Molecule SMILES: C#Cc1noc(=O)o1
Rotational constants A, B, C (GHz): 7.26911, 1.43566, 1.19888
Dipole moment mu (Debye): 4.2545
Isotropic polarizability alpha (Bohr^3): 54.33
HOMO energy (Hartree): -0.2866
LUMO energy (Hartree): -0.0751
HOMO-LUMO gap (Hartree): 0.2115
Electronic spatial extent r2 (Bohr^2): 879.6099
Zero-point vibrational energy (Hartree): 0.047625
Internal energy at 0 K (Hartree): -433.310222
Internal energy at 298.15 K (Hartree): -433.304031
Enthalpy at 298.15 K (Hartree): -433.303087
Free energy at 298.15 K (Hartree): -433.340786
Heat capacity at 298.15 K (cal/mol K): 22.077
Atomization energy at 0 K (kcal/mol): -1032.417339867
Atomization energy at 298.15 K (kcal/mol): -1036.53191638
Atomization enthalpy at 298.15 K (kcal/mol): -1041.271491857
Atomization free energy at 298.15 K (kcal/mol): -970.817918882