Molecule SMILES: OC1CC=C(C#C)C1O
Rotational constants A, B, C (GHz): 3.32702, 1.18302, 0.95187
Dipole moment mu (Debye): 2.2176
Isotropic polarizability alpha (Bohr^3): 79.78
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0351
HOMO-LUMO gap (Hartree): 0.2075
Electronic spatial extent r2 (Bohr^2): 1214.2157
Zero-point vibrational energy (Hartree): 0.135097
Internal energy at 0 K (Hartree): -421.803218
Internal energy at 298.15 K (Hartree): -421.794534
Enthalpy at 298.15 K (Hartree): -421.79359
Free energy at 298.15 K (Hartree): -421.836498
Heat capacity at 298.15 K (cal/mol K): 33.227
Atomization energy at 0 K (kcal/mol): -1722.1808802481
Atomization energy at 298.15 K (kcal/mol): -1731.841381303
Atomization enthalpy at 298.15 K (kcal/mol): -1741.324297311
Atomization free energy at 298.15 K (kcal/mol): -1606.9244196911