Molecule SMILES: CCOC1(CCC1)CO
Rotational constants A, B, C (GHz): 2.16985, 1.21445, 0.93725
Dipole moment mu (Debye): 2.0777
Isotropic polarizability alpha (Bohr^3): 82.12
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.3272
Electronic spatial extent r2 (Bohr^2): 1389.4839
Zero-point vibrational energy (Hartree): 0.204452
Internal energy at 0 K (Hartree): -425.410491
Internal energy at 298.15 K (Hartree): -425.40033
Enthalpy at 298.15 K (Hartree): -425.399386
Free energy at 298.15 K (Hartree): -425.445934
Heat capacity at 298.15 K (cal/mol K): 37.73
Atomization energy at 0 K (kcal/mol): -2102.222293463
Atomization energy at 298.15 K (kcal/mol): -2116.2872801891
Atomization enthalpy at 298.15 K (kcal/mol): -2129.328172227
Atomization free energy at 298.15 K (kcal/mol): -1948.210249557