Molecule SMILES: CC(C)C1(O)CC2OC12
Rotational constants A, B, C (GHz): 2.60137, 1.3361, 1.23433
Dipole moment mu (Debye): 1.8138
Isotropic polarizability alpha (Bohr^3): 77.35
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0605
HOMO-LUMO gap (Hartree): 0.3135
Electronic spatial extent r2 (Bohr^2): 1153.4281
Zero-point vibrational energy (Hartree): 0.179927
Internal energy at 0 K (Hartree): -424.189633
Internal energy at 298.15 K (Hartree): -424.180155
Enthalpy at 298.15 K (Hartree): -424.179211
Free energy at 298.15 K (Hartree): -424.223342
Heat capacity at 298.15 K (cal/mol K): 36.439
Atomization energy at 0 K (kcal/mol): -1963.9745306551
Atomization energy at 298.15 K (kcal/mol): -1976.6910005401
Atomization enthalpy at 298.15 K (kcal/mol): -1988.5459005681
Atomization free energy at 298.15 K (kcal/mol): -1822.245347915