Molecule SMILES: CC1(COC=O)CC1O
Rotational constants A, B, C (GHz): 4.5626, 0.75182, 0.71852
Dipole moment mu (Debye): 4.2265
Isotropic polarizability alpha (Bohr^3): 73.98
HOMO energy (Hartree): -0.2683
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 1570.1246
Zero-point vibrational energy (Hartree): 0.156342
Internal energy at 0 K (Hartree): -460.165341
Internal energy at 298.15 K (Hartree): -460.155343
Enthalpy at 298.15 K (Hartree): -460.154398
Free energy at 298.15 K (Hartree): -460.201211
Heat capacity at 298.15 K (cal/mol K): 35.455
Atomization energy at 0 K (kcal/mol): -1812.3978491781
Atomization energy at 298.15 K (kcal/mol): -1823.0102813861
Atomization enthalpy at 298.15 K (kcal/mol): -1833.6785618951
Atomization free energy at 298.15 K (kcal/mol): -1685.139651487