Molecule SMILES: CC1OCC1(C)C1CO1
Rotational constants A, B, C (GHz): 2.75258, 1.20419, 1.09019
Dipole moment mu (Debye): 1.557
Isotropic polarizability alpha (Bohr^3): 78.14
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0836
HOMO-LUMO gap (Hartree): 0.3302
Electronic spatial extent r2 (Bohr^2): 1228.7626
Zero-point vibrational energy (Hartree): 0.180891
Internal energy at 0 K (Hartree): -424.186839
Internal energy at 298.15 K (Hartree): -424.177406
Enthalpy at 298.15 K (Hartree): -424.176461
Free energy at 298.15 K (Hartree): -424.221597
Heat capacity at 298.15 K (cal/mol K): 34.921
Atomization energy at 0 K (kcal/mol): -1962.2212705091
Atomization energy at 298.15 K (kcal/mol): -1974.9659782991
Atomization enthalpy at 298.15 K (kcal/mol): -1986.820250818
Atomization free energy at 298.15 K (kcal/mol): -1821.1503447101