Molecule SMILES: CC1COC11CC(O)C1
Rotational constants A, B, C (GHz): 2.62834, 1.41664, 1.11815
Dipole moment mu (Debye): 1.5885
Isotropic polarizability alpha (Bohr^3): 78.23
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.068
HOMO-LUMO gap (Hartree): 0.3047
Electronic spatial extent r2 (Bohr^2): 1165.5659
Zero-point vibrational energy (Hartree): 0.181731
Internal energy at 0 K (Hartree): -424.199554
Internal energy at 298.15 K (Hartree): -424.190584
Enthalpy at 298.15 K (Hartree): -424.18964
Free energy at 298.15 K (Hartree): -424.233301
Heat capacity at 298.15 K (cal/mol K): 34.527
Atomization energy at 0 K (kcal/mol): -1970.200047444
Atomization energy at 298.15 K (kcal/mol): -1983.235291901
Atomization enthalpy at 298.15 K (kcal/mol): -1995.090191929
Atomization free energy at 298.15 K (kcal/mol): -1828.494710046