Molecule SMILES: CCOC1(C)C(C)C1O
Rotational constants A, B, C (GHz): 2.06927, 1.20804, 1.06293
Dipole moment mu (Debye): 1.7439
Isotropic polarizability alpha (Bohr^3): 82.75
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.2913
Electronic spatial extent r2 (Bohr^2): 1348.0129
Zero-point vibrational energy (Hartree): 0.202398
Internal energy at 0 K (Hartree): -425.407325
Internal energy at 298.15 K (Hartree): -425.396232
Enthalpy at 298.15 K (Hartree): -425.395287
Free energy at 298.15 K (Hartree): -425.443467
Heat capacity at 298.15 K (cal/mol K): 40.26
Atomization energy at 0 K (kcal/mol): -2100.2355999691
Atomization energy at 298.15 K (kcal/mol): -2113.7157483071
Atomization enthalpy at 298.15 K (kcal/mol): -2126.756012836
Atomization free energy at 298.15 K (kcal/mol): -1946.662184854