Molecule SMILES: CC1CC11OCOC1C
Rotational constants A, B, C (GHz): 2.36668, 1.5143, 1.19218
Dipole moment mu (Debye): 1.2864
Isotropic polarizability alpha (Bohr^3): 78.38
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.3247
Electronic spatial extent r2 (Bohr^2): 1152.5744
Zero-point vibrational energy (Hartree): 0.181716
Internal energy at 0 K (Hartree): -424.218482
Internal energy at 298.15 K (Hartree): -424.209293
Enthalpy at 298.15 K (Hartree): -424.208349
Free energy at 298.15 K (Hartree): -424.252612
Heat capacity at 298.15 K (cal/mol K): 34.425
Atomization energy at 0 K (kcal/mol): -1982.0775377961
Atomization energy at 298.15 K (kcal/mol): -1994.975357782
Atomization enthalpy at 298.15 K (kcal/mol): -2006.8302578101
Atomization free energy at 298.15 K (kcal/mol): -1840.612536345