Molecule SMILES: CC12OC1C1OC21C#C
Rotational constants A, B, C (GHz): 2.79, 1.65395, 1.19133
Dipole moment mu (Debye): 3.2586
Isotropic polarizability alpha (Bohr^3): 72.41
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.2463
Electronic spatial extent r2 (Bohr^2): 1018.3393
Zero-point vibrational energy (Hartree): 0.108737
Internal energy at 0 K (Hartree): -420.499135
Internal energy at 298.15 K (Hartree): -420.491102
Enthalpy at 298.15 K (Hartree): -420.490158
Free energy at 298.15 K (Hartree): -420.531413
Heat capacity at 298.15 K (cal/mol K): 30.942
Atomization energy at 0 K (kcal/mol): -1531.7086809151
Atomization energy at 298.15 K (kcal/mol): -1540.0005848411
Atomization enthalpy at 298.15 K (kcal/mol): -1548.297508839
Atomization free energy at 298.15 K (kcal/mol): -1429.194418112