Molecule SMILES: COC12CC1C(=O)OC2
Rotational constants A, B, C (GHz): 4.09534, 1.15195, 1.03007
Dipole moment mu (Debye): 4.9865
Isotropic polarizability alpha (Bohr^3): 68.71
HOMO energy (Hartree): -0.2625
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2701
Electronic spatial extent r2 (Bohr^2): 1167.3176
Zero-point vibrational energy (Hartree): 0.135701
Internal energy at 0 K (Hartree): -458.978652
Internal energy at 298.15 K (Hartree): -458.970473
Enthalpy at 298.15 K (Hartree): -458.969529
Free energy at 298.15 K (Hartree): -459.011673
Heat capacity at 298.15 K (cal/mol K): 30.21
Atomization energy at 0 K (kcal/mol): -1695.5914413911
Atomization energy at 298.15 K (kcal/mol): -1705.5682069821
Atomization enthalpy at 298.15 K (kcal/mol): -1715.05112299
Atomization free energy at 298.15 K (kcal/mol): -1579.9164323311