Molecule SMILES: OCC#CC12CCC1O2
Rotational constants A, B, C (GHz): 5.24697, 0.67744, 0.65591
Dipole moment mu (Debye): 1.7093
Isotropic polarizability alpha (Bohr^3): 81.27
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0068
HOMO-LUMO gap (Hartree): 0.2487
Electronic spatial extent r2 (Bohr^2): 1719.6129
Zero-point vibrational energy (Hartree): 0.134454
Internal energy at 0 K (Hartree): -421.749254
Internal energy at 298.15 K (Hartree): -421.740321
Enthalpy at 298.15 K (Hartree): -421.739376
Free energy at 298.15 K (Hartree): -421.784497
Heat capacity at 298.15 K (cal/mol K): 32.08
Atomization energy at 0 K (kcal/mol): -1688.3179845721
Atomization energy at 298.15 K (kcal/mol): -1697.822235886
Atomization enthalpy at 298.15 K (kcal/mol): -1707.304524385
Atomization free energy at 298.15 K (kcal/mol): -1574.2933241821