Molecule SMILES: C#Cc1cocc1C=O
Rotational constants A, B, C (GHz): 2.17905, 1.60958, 0.92576
Dipole moment mu (Debye): 2.8021
Isotropic polarizability alpha (Bohr^3): 74.74
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.057
HOMO-LUMO gap (Hartree): 0.1869
Electronic spatial extent r2 (Bohr^2): 1152.9005
Zero-point vibrational energy (Hartree): 0.088435
Internal energy at 0 K (Hartree): -419.432359
Internal energy at 298.15 K (Hartree): -419.424642
Enthalpy at 298.15 K (Hartree): -419.423698
Free energy at 298.15 K (Hartree): -419.464909
Heat capacity at 298.15 K (cal/mol K): 28.183
Atomization energy at 0 K (kcal/mol): -1490.1487598451
Atomization energy at 298.15 K (kcal/mol): -1496.8618511271
Atomization enthalpy at 298.15 K (kcal/mol): -1503.972783115
Atomization free energy at 298.15 K (kcal/mol): -1401.176141262