Molecule SMILES: CC1C2OC(=O)OC12C
Rotational constants A, B, C (GHz): 2.4339, 1.64507, 1.31424
Dipole moment mu (Debye): 5.0566
Isotropic polarizability alpha (Bohr^3): 68.08
HOMO energy (Hartree): -0.2754
LUMO energy (Hartree): 0.0404
HOMO-LUMO gap (Hartree): 0.3159
Electronic spatial extent r2 (Bohr^2): 1033.6479
Zero-point vibrational energy (Hartree): 0.135136
Internal energy at 0 K (Hartree): -459.004587
Internal energy at 298.15 K (Hartree): -458.996321
Enthalpy at 298.15 K (Hartree): -458.995377
Free energy at 298.15 K (Hartree): -459.037386
Heat capacity at 298.15 K (cal/mol K): 30.748
Atomization energy at 0 K (kcal/mol): -1711.8658873061
Atomization energy at 298.15 K (kcal/mol): -1721.788059614
Atomization enthalpy at 298.15 K (kcal/mol): -1731.270975622
Atomization free energy at 298.15 K (kcal/mol): -1596.051571248