Molecule SMILES: COCC12CC1(C)CO2
Rotational constants A, B, C (GHz): 2.84111, 1.14182, 0.96692
Dipole moment mu (Debye): 1.4613
Isotropic polarizability alpha (Bohr^3): 80.02
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.0684
HOMO-LUMO gap (Hartree): 0.294
Electronic spatial extent r2 (Bohr^2): 1327.708
Zero-point vibrational energy (Hartree): 0.180393
Internal energy at 0 K (Hartree): -424.174549
Internal energy at 298.15 K (Hartree): -424.164836
Enthalpy at 298.15 K (Hartree): -424.163892
Free energy at 298.15 K (Hartree): -424.209467
Heat capacity at 298.15 K (cal/mol K): 35.341
Atomization energy at 0 K (kcal/mol): -1954.5091848991
Atomization energy at 298.15 K (kcal/mol): -1967.078190169
Atomization enthalpy at 298.15 K (kcal/mol): -1978.933090197
Atomization free energy at 298.15 K (kcal/mol): -1813.5386605401