Molecule SMILES: CC1(COC1)OC=O
Rotational constants A, B, C (GHz): 4.13461, 1.32567, 1.21996
Dipole moment mu (Debye): 3.0137
Isotropic polarizability alpha (Bohr^3): 61.57
HOMO energy (Hartree): -0.2676
LUMO energy (Hartree): -0.0036
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 1011.1921
Zero-point vibrational energy (Hartree): 0.128559
Internal energy at 0 K (Hartree): -420.874261
Internal energy at 298.15 K (Hartree): -420.866173
Enthalpy at 298.15 K (Hartree): -420.865229
Free energy at 298.15 K (Hartree): -420.907098
Heat capacity at 298.15 K (cal/mol K): 28.607
Atomization energy at 0 K (kcal/mol): -1533.9332003201
Atomization energy at 298.15 K (kcal/mol): -1543.077888977
Atomization enthalpy at 298.15 K (kcal/mol): -1551.968436489
Atomization free energy at 298.15 K (kcal/mol): -1427.269848009