Molecule SMILES: OCC1C2C3CCC1C23
Rotational constants A, B, C (GHz): 2.85883, 1.35815, 1.26057
Dipole moment mu (Debye): 1.8333
Isotropic polarizability alpha (Bohr^3): 80.34
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.3146
Electronic spatial extent r2 (Bohr^2): 1111.457
Zero-point vibrational energy (Hartree): 0.185253
Internal energy at 0 K (Hartree): -387.064257
Internal energy at 298.15 K (Hartree): -387.056431
Enthalpy at 298.15 K (Hartree): -387.055487
Free energy at 298.15 K (Hartree): -387.096629
Heat capacity at 298.15 K (cal/mol K): 31.452
Atomization energy at 0 K (kcal/mol): -2021.975815034
Atomization energy at 298.15 K (kcal/mol): -2035.729557296
Atomization enthalpy at 298.15 K (kcal/mol): -2047.584457324
Atomization free energy at 298.15 K (kcal/mol): -1879.6636764331