Molecule SMILES: COC1CC1(C)C1CO1
Rotational constants A, B, C (GHz): 2.91145, 1.05579, 0.97521
Dipole moment mu (Debye): 0.8746
Isotropic polarizability alpha (Bohr^3): 79.58
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0867
HOMO-LUMO gap (Hartree): 0.3236
Electronic spatial extent r2 (Bohr^2): 1331.1363
Zero-point vibrational energy (Hartree): 0.180263
Internal energy at 0 K (Hartree): -424.176897
Internal energy at 298.15 K (Hartree): -424.167157
Enthalpy at 298.15 K (Hartree): -424.166213
Free energy at 298.15 K (Hartree): -424.211599
Heat capacity at 298.15 K (cal/mol K): 35.848
Atomization energy at 0 K (kcal/mol): -1955.9825760311
Atomization energy at 298.15 K (kcal/mol): -1968.5346385581
Atomization enthalpy at 298.15 K (kcal/mol): -1980.389538586
Atomization free energy at 298.15 K (kcal/mol): -1814.8765097281