Molecule SMILES: CCC1(OCCO1)C
Rotational constants A, B, C (GHz): 2.707, 1.99768, 1.62038
Dipole moment mu (Debye): 0.8597
Isotropic polarizability alpha (Bohr^3): 70.32
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0839
HOMO-LUMO gap (Hartree): 0.3312
Electronic spatial extent r2 (Bohr^2): 929.9237
Zero-point vibrational energy (Hartree): 0.176192
Internal energy at 0 K (Hartree): -386.157019
Internal energy at 298.15 K (Hartree): -386.148374
Enthalpy at 298.15 K (Hartree): -386.14743
Free energy at 298.15 K (Hartree): -386.189978
Heat capacity at 298.15 K (cal/mol K): 32.113
Atomization energy at 0 K (kcal/mol): -1847.357003077
Atomization energy at 298.15 K (kcal/mol): -1859.707007706
Atomization enthalpy at 298.15 K (kcal/mol): -1870.969539238
Atomization free energy at 298.15 K (kcal/mol): -1714.284306992