Molecule SMILES: CCC1C(CC)C1OC
Rotational constants A, B, C (GHz): 1.99367, 1.14641, 0.85502
Dipole moment mu (Debye): 0.9875
Isotropic polarizability alpha (Bohr^3): 90.45
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3096
Electronic spatial extent r2 (Bohr^2): 1531.5168
Zero-point vibrational energy (Hartree): 0.226886
Internal energy at 0 K (Hartree): -389.473898
Internal energy at 298.15 K (Hartree): -389.462634
Enthalpy at 298.15 K (Hartree): -389.461689
Free energy at 298.15 K (Hartree): -389.510783
Heat capacity at 298.15 K (cal/mol K): 40.384
Atomization energy at 0 K (kcal/mol): -2278.3439894751
Atomization energy at 298.15 K (kcal/mol): -2293.4945667711
Atomization enthalpy at 298.15 K (kcal/mol): -2307.72082331
Atomization free energy at 298.15 K (kcal/mol): -2112.1218754471