Molecule SMILES: C1C(CO1)C#CCCO
Rotational constants A, B, C (GHz): 7.52323, 0.48075, 0.47501
Dipole moment mu (Debye): 2.5843
Isotropic polarizability alpha (Bohr^3): 82.01
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0447
HOMO-LUMO gap (Hartree): 0.2928
Electronic spatial extent r2 (Bohr^2): 2270.7646
Zero-point vibrational energy (Hartree): 0.157982
Internal energy at 0 K (Hartree): -422.967218
Internal energy at 298.15 K (Hartree): -422.957166
Enthalpy at 298.15 K (Hartree): -422.956221
Free energy at 298.15 K (Hartree): -423.005161
Heat capacity at 298.15 K (cal/mol K): 34.109
Atomization energy at 0 K (kcal/mol): -1824.7497363341
Atomization energy at 298.15 K (kcal/mol): -1835.3289105651
Atomization enthalpy at 298.15 K (kcal/mol): -1845.997191074
Atomization free energy at 298.15 K (kcal/mol): -1699.048388472