Molecule SMILES: CC1(CO1)C1(C)CCO1
Rotational constants A, B, C (GHz): 2.48249, 1.44205, 1.31097
Dipole moment mu (Debye): 3.0556
Isotropic polarizability alpha (Bohr^3): 77.34
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.3204
Electronic spatial extent r2 (Bohr^2): 1116.5194
Zero-point vibrational energy (Hartree): 0.180315
Internal energy at 0 K (Hartree): -424.194952
Internal energy at 298.15 K (Hartree): -424.185507
Enthalpy at 298.15 K (Hartree): -424.184563
Free energy at 298.15 K (Hartree): -424.229155
Heat capacity at 298.15 K (cal/mol K): 35.482
Atomization energy at 0 K (kcal/mol): -1967.3122510261
Atomization energy at 298.15 K (kcal/mol): -1980.049428708
Atomization enthalpy at 298.15 K (kcal/mol): -1991.904328736
Atomization free energy at 298.15 K (kcal/mol): -1825.893057732