Molecule SMILES: C(OCC1CO1)C1CC1
Rotational constants A, B, C (GHz): 5.76061, 0.59373, 0.56502
Dipole moment mu (Debye): 2.2993
Isotropic polarizability alpha (Bohr^3): 80.99
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): 0.084
HOMO-LUMO gap (Hartree): 0.3388
Electronic spatial extent r2 (Bohr^2): 1987.4858
Zero-point vibrational energy (Hartree): 0.180978
Internal energy at 0 K (Hartree): -424.173117
Internal energy at 298.15 K (Hartree): -424.1635
Enthalpy at 298.15 K (Hartree): -424.162556
Free energy at 298.15 K (Hartree): -424.209405
Heat capacity at 298.15 K (cal/mol K): 34.18
Atomization energy at 0 K (kcal/mol): -1953.610592011
Atomization energy at 298.15 K (kcal/mol): -1966.2398381451
Atomization enthalpy at 298.15 K (kcal/mol): -1978.094738173
Atomization free energy at 298.15 K (kcal/mol): -1813.499754982