Molecule SMILES: CCC1CCC(OC)O1
Rotational constants A, B, C (GHz): 2.21805, 1.29114, 0.95757
Dipole moment mu (Debye): 0.5794
Isotropic polarizability alpha (Bohr^3): 82.2
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0882
HOMO-LUMO gap (Hartree): 0.3407
Electronic spatial extent r2 (Bohr^2): 1357.4473
Zero-point vibrational energy (Hartree): 0.205563
Internal energy at 0 K (Hartree): -425.44473
Internal energy at 298.15 K (Hartree): -425.434858
Enthalpy at 298.15 K (Hartree): -425.433914
Free energy at 298.15 K (Hartree): -425.480051
Heat capacity at 298.15 K (cal/mol K): 36.229
Atomization energy at 0 K (kcal/mol): -2123.7075741141
Atomization energy at 298.15 K (kcal/mol): -2137.9539109411
Atomization enthalpy at 298.15 K (kcal/mol): -2150.9948029791
Atomization free energy at 298.15 K (kcal/mol): -1969.6189741101