Molecule SMILES: CC1(CC1O)C1CCO1
Rotational constants A, B, C (GHz): 3.23911, 1.13206, 0.98179
Dipole moment mu (Debye): 1.4869
Isotropic polarizability alpha (Bohr^3): 78.59
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.3225
Electronic spatial extent r2 (Bohr^2): 1278.1553
Zero-point vibrational energy (Hartree): 0.181323
Internal energy at 0 K (Hartree): -424.190372
Internal energy at 298.15 K (Hartree): -424.18093
Enthalpy at 298.15 K (Hartree): -424.179986
Free energy at 298.15 K (Hartree): -424.224636
Heat capacity at 298.15 K (cal/mol K): 35.324
Atomization energy at 0 K (kcal/mol): -1964.4382598061
Atomization energy at 298.15 K (kcal/mol): -1977.177320015
Atomization enthalpy at 298.15 K (kcal/mol): -1989.032220043
Atomization free energy at 298.15 K (kcal/mol): -1823.057344561