Molecule SMILES: OC1C2COCC12C#C
Rotational constants A, B, C (GHz): 2.8085, 1.41571, 1.22697
Dipole moment mu (Debye): 1.7693
Isotropic polarizability alpha (Bohr^3): 75.11
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0399
HOMO-LUMO gap (Hartree): 0.2746
Electronic spatial extent r2 (Bohr^2): 1062.7758
Zero-point vibrational energy (Hartree): 0.136025
Internal energy at 0 K (Hartree): -421.776717
Internal energy at 298.15 K (Hartree): -421.768753
Enthalpy at 298.15 K (Hartree): -421.767809
Free energy at 298.15 K (Hartree): -421.808889
Heat capacity at 298.15 K (cal/mol K): 31.284
Atomization energy at 0 K (kcal/mol): -1705.5512642391
Atomization energy at 298.15 K (kcal/mol): -1715.6635717741
Atomization enthalpy at 298.15 K (kcal/mol): -1725.146487782
Atomization free energy at 298.15 K (kcal/mol): -1589.5995237101