Molecule SMILES: OC1CC1(O)C#CC#C
Rotational constants A, B, C (GHz): 4.7416, 0.70127, 0.67853
Dipole moment mu (Debye): 2.1826
Isotropic polarizability alpha (Bohr^3): 87.6
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): -0.0281
HOMO-LUMO gap (Hartree): 0.2057
Electronic spatial extent r2 (Bohr^2): 1627.3103
Zero-point vibrational energy (Hartree): 0.108907
Internal energy at 0 K (Hartree): -420.543635
Internal energy at 298.15 K (Hartree): -420.534313
Enthalpy at 298.15 K (Hartree): -420.533369
Free energy at 298.15 K (Hartree): -420.577754
Heat capacity at 298.15 K (cal/mol K): 34.663
Atomization energy at 0 K (kcal/mol): -1559.6328314151
Atomization energy at 298.15 K (kcal/mol): -1567.11587624
Atomization enthalpy at 298.15 K (kcal/mol): -1575.412800238
Atomization free energy at 298.15 K (kcal/mol): -1458.2738126811