Molecule SMILES: CC1CC(C)C2OC12
Rotational constants A, B, C (GHz): 3.56225, 1.75096, 1.40097
Dipole moment mu (Debye): 1.7939
Isotropic polarizability alpha (Bohr^3): 73.98
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0903
HOMO-LUMO gap (Hartree): 0.3441
Electronic spatial extent r2 (Bohr^2): 972.4783
Zero-point vibrational energy (Hartree): 0.177663
Internal energy at 0 K (Hartree): -349.012073
Internal energy at 298.15 K (Hartree): -349.004182
Enthalpy at 298.15 K (Hartree): -349.003238
Free energy at 298.15 K (Hartree): -349.04395
Heat capacity at 298.15 K (cal/mol K): 30.566
Atomization energy at 0 K (kcal/mol): -1893.077936326
Atomization energy at 298.15 K (kcal/mol): -1905.9017102501
Atomization enthalpy at 298.15 K (kcal/mol): -1917.164241782
Atomization free energy at 298.15 K (kcal/mol): -1759.5822991751