Molecule SMILES: CCC1(OCCCO1)C
Rotational constants A, B, C (GHz): 2.33744, 1.36232, 1.29673
Dipole moment mu (Debye): 1.6371
Isotropic polarizability alpha (Bohr^3): 81.36
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0839
HOMO-LUMO gap (Hartree): 0.3367
Electronic spatial extent r2 (Bohr^2): 1187.6378
Zero-point vibrational energy (Hartree): 0.205617
Internal energy at 0 K (Hartree): -425.445066
Internal energy at 298.15 K (Hartree): -425.435646
Enthalpy at 298.15 K (Hartree): -425.434702
Free energy at 298.15 K (Hartree): -425.47871
Heat capacity at 298.15 K (cal/mol K): 36.595
Atomization energy at 0 K (kcal/mol): -2123.9184171381
Atomization energy at 298.15 K (kcal/mol): -2138.4483880331
Atomization enthalpy at 298.15 K (kcal/mol): -2151.4892800711
Atomization free energy at 298.15 K (kcal/mol): -1968.777484541