Molecule SMILES: OC12CC1(O)C1(CO1)C2
Rotational constants A, B, C (GHz): 2.81747, 1.46538, 1.238
Dipole moment mu (Debye): 2.4323
Isotropic polarizability alpha (Bohr^3): 69.38
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0679
HOMO-LUMO gap (Hartree): 0.2956
Electronic spatial extent r2 (Bohr^2): 1046.7878
Zero-point vibrational energy (Hartree): 0.133836
Internal energy at 0 K (Hartree): -458.896664
Internal energy at 298.15 K (Hartree): -458.888281
Enthalpy at 298.15 K (Hartree): -458.887336
Free energy at 298.15 K (Hartree): -458.929221
Heat capacity at 298.15 K (cal/mol K): 32.487
Atomization energy at 0 K (kcal/mol): -1644.1432334991
Atomization energy at 298.15 K (kcal/mol): -1653.991987254
Atomization enthalpy at 298.15 K (kcal/mol): -1663.474275753
Atomization free energy at 298.15 K (kcal/mol): -1528.177060263