Molecule SMILES: CC12CC1OCOC2=O
Rotational constants A, B, C (GHz): 2.27836, 1.9648, 1.29292
Dipole moment mu (Debye): 3.4199
Isotropic polarizability alpha (Bohr^3): 67.83
HOMO energy (Hartree): -0.2659
LUMO energy (Hartree): -0.0011
HOMO-LUMO gap (Hartree): 0.2647
Electronic spatial extent r2 (Bohr^2): 994.5723
Zero-point vibrational energy (Hartree): 0.136343
Internal energy at 0 K (Hartree): -458.985218
Internal energy at 298.15 K (Hartree): -458.97735
Enthalpy at 298.15 K (Hartree): -458.976406
Free energy at 298.15 K (Hartree): -459.017588
Heat capacity at 298.15 K (cal/mol K): 29.895
Atomization energy at 0 K (kcal/mol): -1699.7116654851
Atomization energy at 298.15 K (kcal/mol): -1709.883586375
Atomization enthalpy at 298.15 K (kcal/mol): -1719.366502383
Atomization free energy at 298.15 K (kcal/mol): -1583.628148066