Molecule SMILES: CCOC12CC3CC1C23
Rotational constants A, B, C (GHz): 4.37247, 1.00096, 0.96811
Dipole moment mu (Debye): 0.7765
Isotropic polarizability alpha (Bohr^3): 82.98
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.1002
HOMO-LUMO gap (Hartree): 0.3331
Electronic spatial extent r2 (Bohr^2): 1338.4625
Zero-point vibrational energy (Hartree): 0.182481
Internal energy at 0 K (Hartree): -387.031981
Internal energy at 298.15 K (Hartree): -387.02357
Enthalpy at 298.15 K (Hartree): -387.022626
Free energy at 298.15 K (Hartree): -387.065491
Heat capacity at 298.15 K (cal/mol K): 32.598
Atomization energy at 0 K (kcal/mol): -2001.72233455
Atomization energy at 298.15 K (kcal/mol): -2015.108984047
Atomization enthalpy at 298.15 K (kcal/mol): -2026.963884075
Atomization free energy at 298.15 K (kcal/mol): -1860.124301191