Molecule SMILES: C1CC2C1C1COCC21
Rotational constants A, B, C (GHz): 2.73251, 1.709, 1.62162
Dipole moment mu (Debye): 1.4597
Isotropic polarizability alpha (Bohr^3): 80.01
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0744
HOMO-LUMO gap (Hartree): 0.3167
Electronic spatial extent r2 (Bohr^2): 969.1125
Zero-point vibrational energy (Hartree): 0.186136
Internal energy at 0 K (Hartree): -387.064973
Internal energy at 298.15 K (Hartree): -387.057913
Enthalpy at 298.15 K (Hartree): -387.056969
Free energy at 298.15 K (Hartree): -387.096442
Heat capacity at 298.15 K (cal/mol K): 29.234
Atomization energy at 0 K (kcal/mol): -2022.4251114781
Atomization energy at 298.15 K (kcal/mol): -2036.6595256341
Atomization enthalpy at 298.15 K (kcal/mol): -2048.514425662
Atomization free energy at 298.15 K (kcal/mol): -1879.5463322501