Molecule SMILES: c1cocc1C#CCO
Rotational constants A, B, C (GHz): 6.90652, 0.62341, 0.59574
Dipole moment mu (Debye): 1.557
Isotropic polarizability alpha (Bohr^3): 81.47
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): -0.0099
HOMO-LUMO gap (Hartree): 0.2113
Electronic spatial extent r2 (Bohr^2): 1793.399
Zero-point vibrational energy (Hartree): 0.112446
Internal energy at 0 K (Hartree): -420.614777
Internal energy at 298.15 K (Hartree): -420.606228
Enthalpy at 298.15 K (Hartree): -420.605284
Free energy at 298.15 K (Hartree): -420.649951
Heat capacity at 298.15 K (cal/mol K): 29.969
Atomization energy at 0 K (kcal/mol): -1604.2750766931
Atomization energy at 298.15 K (kcal/mol): -1612.243185975
Atomization enthalpy at 298.15 K (kcal/mol): -1620.540109973
Atomization free energy at 298.15 K (kcal/mol): -1503.5780799541