Molecule SMILES: OC12CC3(O)CC1C23O
Rotational constants A, B, C (GHz): 2.5057, 1.5957, 1.40368
Dipole moment mu (Debye): 1.0841
Isotropic polarizability alpha (Bohr^3): 68.12
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): 0.058
HOMO-LUMO gap (Hartree): 0.2804
Electronic spatial extent r2 (Bohr^2): 990.9728
Zero-point vibrational energy (Hartree): 0.134357
Internal energy at 0 K (Hartree): -458.893198
Internal energy at 298.15 K (Hartree): -458.884927
Enthalpy at 298.15 K (Hartree): -458.883983
Free energy at 298.15 K (Hartree): -458.925244
Heat capacity at 298.15 K (cal/mol K): 32.873
Atomization energy at 0 K (kcal/mol): -1641.9682873051
Atomization energy at 298.15 K (kcal/mol): -1651.887322068
Atomization enthalpy at 298.15 K (kcal/mol): -1661.3702380761
Atomization free energy at 298.15 K (kcal/mol): -1525.6814569701