Molecule SMILES: CCOC1CC1C(C)O
Rotational constants A, B, C (GHz): 3.01592, 0.86513, 0.78566
Dipole moment mu (Debye): 2.093
Isotropic polarizability alpha (Bohr^3): 83.14
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3163
Electronic spatial extent r2 (Bohr^2): 1593.6379
Zero-point vibrational energy (Hartree): 0.202989
Internal energy at 0 K (Hartree): -425.403405
Internal energy at 298.15 K (Hartree): -425.392601
Enthalpy at 298.15 K (Hartree): -425.391657
Free energy at 298.15 K (Hartree): -425.44009
Heat capacity at 298.15 K (cal/mol K): 39.349
Atomization energy at 0 K (kcal/mol): -2097.7757646891
Atomization energy at 298.15 K (kcal/mol): -2111.4372631281
Atomization enthalpy at 298.15 K (kcal/mol): -2124.478155166
Atomization free energy at 298.15 K (kcal/mol): -1944.543086961