Molecule SMILES: C#CCC12COCC1O2
Rotational constants A, B, C (GHz): 3.96361, 1.11003, 0.98723
Dipole moment mu (Debye): 2.4301
Isotropic polarizability alpha (Bohr^3): 73.37
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): 0.0427
HOMO-LUMO gap (Hartree): 0.2989
Electronic spatial extent r2 (Bohr^2): 1204.9398
Zero-point vibrational energy (Hartree): 0.134754
Internal energy at 0 K (Hartree): -421.772277
Internal energy at 298.15 K (Hartree): -421.76404
Enthalpy at 298.15 K (Hartree): -421.763096
Free energy at 298.15 K (Hartree): -421.805492
Heat capacity at 298.15 K (cal/mol K): 30.907
Atomization energy at 0 K (kcal/mol): -1702.765124279
Atomization energy at 298.15 K (kcal/mol): -1712.7061218571
Atomization enthalpy at 298.15 K (kcal/mol): -1722.1890378651
Atomization free energy at 298.15 K (kcal/mol): -1587.4678756371