Molecule SMILES: C1CC2CC1C1OC21
Rotational constants A, B, C (GHz): 3.76142, 2.31552, 2.11661
Dipole moment mu (Debye): 1.9265
Isotropic polarizability alpha (Bohr^3): 68.78
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0899
HOMO-LUMO gap (Hartree): 0.3436
Electronic spatial extent r2 (Bohr^2): 736.9413
Zero-point vibrational energy (Hartree): 0.158024
Internal energy at 0 K (Hartree): -347.802569
Internal energy at 298.15 K (Hartree): -347.796883
Enthalpy at 298.15 K (Hartree): -347.795939
Free energy at 298.15 K (Hartree): -347.831949
Heat capacity at 298.15 K (cal/mol K): 24.498
Atomization energy at 0 K (kcal/mol): -1761.9549107041
Atomization energy at 298.15 K (kcal/mol): -1774.385236485
Atomization enthalpy at 298.15 K (kcal/mol): -1784.461776007
Atomization free energy at 298.15 K (kcal/mol): -1640.2633453521