Molecule SMILES: CC1CCC(CCO)O1
Rotational constants A, B, C (GHz): 3.33835, 0.81441, 0.69363
Dipole moment mu (Debye): 1.3928
Isotropic polarizability alpha (Bohr^3): 82.7
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.3289
Electronic spatial extent r2 (Bohr^2): 1684.827
Zero-point vibrational energy (Hartree): 0.205493
Internal energy at 0 K (Hartree): -425.439915
Internal energy at 298.15 K (Hartree): -425.429722
Enthalpy at 298.15 K (Hartree): -425.428778
Free energy at 298.15 K (Hartree): -425.476362
Heat capacity at 298.15 K (cal/mol K): 36.839
Atomization energy at 0 K (kcal/mol): -2120.6861182791
Atomization energy at 298.15 K (kcal/mol): -2134.7310247171
Atomization enthalpy at 298.15 K (kcal/mol): -2147.7719167551
Atomization free energy at 298.15 K (kcal/mol): -1967.3040934091