Molecule SMILES: CC1OC1C1(C)CO1
Rotational constants A, B, C (GHz): 3.39764, 1.53686, 1.44253
Dipole moment mu (Debye): 2.4389
Isotropic polarizability alpha (Bohr^3): 67.23
HOMO energy (Hartree): -0.2639
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3411
Electronic spatial extent r2 (Bohr^2): 967.0218
Zero-point vibrational energy (Hartree): 0.151172
Internal energy at 0 K (Hartree): -384.90205
Internal energy at 298.15 K (Hartree): -384.893497
Enthalpy at 298.15 K (Hartree): -384.892553
Free energy at 298.15 K (Hartree): -384.935432
Heat capacity at 298.15 K (cal/mol K): 31.252
Atomization energy at 0 K (kcal/mol): -1687.70428077
Atomization energy at 298.15 K (kcal/mol): -1698.334910739
Atomization enthalpy at 298.15 K (kcal/mol): -1708.411450261
Atomization free energy at 298.15 K (kcal/mol): -1568.267982764