Molecule SMILES: CC1C2C3COCC2C13
Rotational constants A, B, C (GHz): 3.93045, 1.32056, 1.15461
Dipole moment mu (Debye): 1.4112
Isotropic polarizability alpha (Bohr^3): 82.58
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0962
HOMO-LUMO gap (Hartree): 0.3381
Electronic spatial extent r2 (Bohr^2): 1132.6374
Zero-point vibrational energy (Hartree): 0.185155
Internal energy at 0 K (Hartree): -387.046438
Internal energy at 298.15 K (Hartree): -387.038966
Enthalpy at 298.15 K (Hartree): -387.038022
Free energy at 298.15 K (Hartree): -387.078001
Heat capacity at 298.15 K (cal/mol K): 30.428
Atomization energy at 0 K (kcal/mol): -2010.7942321631
Atomization energy at 298.15 K (kcal/mol): -2024.7701126111
Atomization enthalpy at 298.15 K (kcal/mol): -2036.625012639
Atomization free energy at 298.15 K (kcal/mol): -1867.974438781