Molecule SMILES: CC1(O)C2C3OC3C12O
Rotational constants A, B, C (GHz): 2.52677, 1.76804, 1.33169
Dipole moment mu (Debye): 2.1694
Isotropic polarizability alpha (Bohr^3): 67.73
HOMO energy (Hartree): -0.2115
LUMO energy (Hartree): 0.0503
HOMO-LUMO gap (Hartree): 0.2618
Electronic spatial extent r2 (Bohr^2): 983.8682
Zero-point vibrational energy (Hartree): 0.132545
Internal energy at 0 K (Hartree): -458.864381
Internal energy at 298.15 K (Hartree): -458.855957
Enthalpy at 298.15 K (Hartree): -458.855013
Free energy at 298.15 K (Hartree): -458.896548
Heat capacity at 298.15 K (cal/mol K): 33.353
Atomization energy at 0 K (kcal/mol): -1623.8853604521
Atomization energy at 298.15 K (kcal/mol): -1633.708386338
Atomization enthalpy at 298.15 K (kcal/mol): -1643.191302346
Atomization free energy at 298.15 K (kcal/mol): -1507.674458706