Molecule SMILES: CCC12COC1C1CC21
Rotational constants A, B, C (GHz): 2.5562, 1.60743, 1.2799
Dipole moment mu (Debye): 1.9629
Isotropic polarizability alpha (Bohr^3): 80.72
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0676
HOMO-LUMO gap (Hartree): 0.3106
Electronic spatial extent r2 (Bohr^2): 1090.7871
Zero-point vibrational energy (Hartree): 0.182975
Internal energy at 0 K (Hartree): -387.03194
Internal energy at 298.15 K (Hartree): -387.023796
Enthalpy at 298.15 K (Hartree): -387.022852
Free energy at 298.15 K (Hartree): -387.064414
Heat capacity at 298.15 K (cal/mol K): 32.441
Atomization energy at 0 K (kcal/mol): -2001.6966066811
Atomization energy at 298.15 K (kcal/mol): -2015.2508010811
Atomization enthalpy at 298.15 K (kcal/mol): -2027.105701109
Atomization free energy at 298.15 K (kcal/mol): -1859.448473998