Molecule SMILES: CCC1COC1(C)C
Rotational constants A, B, C (GHz): 3.17352, 1.39188, 1.26092
Dipole moment mu (Debye): 1.7721
Isotropic polarizability alpha (Bohr^3): 77.76
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.3175
Electronic spatial extent r2 (Bohr^2): 1126.3272
Zero-point vibrational energy (Hartree): 0.198354
Internal energy at 0 K (Hartree): -350.204559
Internal energy at 298.15 K (Hartree): -350.195027
Enthalpy at 298.15 K (Hartree): -350.194083
Free energy at 298.15 K (Hartree): -350.238635
Heat capacity at 298.15 K (cal/mol K): 35.194
Atomization energy at 0 K (kcal/mol): -2013.5220137861
Atomization energy at 298.15 K (kcal/mol): -2027.093150929
Atomization enthalpy at 298.15 K (kcal/mol): -2039.541674471
Atomization free energy at 298.15 K (kcal/mol): -1868.035307154