Molecule SMILES: CC1(C)C2CC2C2OC12
Rotational constants A, B, C (GHz): 2.41354, 1.72048, 1.51892
Dipole moment mu (Debye): 1.8164
Isotropic polarizability alpha (Bohr^3): 80.3
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.0818
HOMO-LUMO gap (Hartree): 0.3353
Electronic spatial extent r2 (Bohr^2): 1018.2732
Zero-point vibrational energy (Hartree): 0.182793
Internal energy at 0 K (Hartree): -387.073661
Internal energy at 298.15 K (Hartree): -387.065516
Enthalpy at 298.15 K (Hartree): -387.064571
Free energy at 298.15 K (Hartree): -387.105572
Heat capacity at 298.15 K (cal/mol K): 33.31
Atomization energy at 0 K (kcal/mol): -2027.8769096701
Atomization energy at 298.15 K (kcal/mol): -2041.4304765611
Atomization enthalpy at 298.15 K (kcal/mol): -2053.28474908
Atomization free energy at 298.15 K (kcal/mol): -1885.2754894201