Molecule SMILES: O=C1OCC2CC12C#C
Rotational constants A, B, C (GHz): 2.66862, 1.64844, 1.19771
Dipole moment mu (Debye): 4.4948
Isotropic polarizability alpha (Bohr^3): 71.91
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): 0.0018
HOMO-LUMO gap (Hartree): 0.2605
Electronic spatial extent r2 (Bohr^2): 1019.3001
Zero-point vibrational energy (Hartree): 0.11259
Internal energy at 0 K (Hartree): -420.622542
Internal energy at 298.15 K (Hartree): -420.614941
Enthalpy at 298.15 K (Hartree): -420.613997
Free energy at 298.15 K (Hartree): -420.6546
Heat capacity at 298.15 K (cal/mol K): 29.076
Atomization energy at 0 K (kcal/mol): -1609.1476840781
Atomization energy at 298.15 K (kcal/mol): -1617.710671892
Atomization enthalpy at 298.15 K (kcal/mol): -1626.00759589
Atomization free energy at 298.15 K (kcal/mol): -1506.495369295