Molecule SMILES: OCC1CC2(CC2)CO1
Rotational constants A, B, C (GHz): 3.36007, 1.0721, 1.00874
Dipole moment mu (Debye): 2.8913
Isotropic polarizability alpha (Bohr^3): 78.28
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0843
HOMO-LUMO gap (Hartree): 0.3276
Electronic spatial extent r2 (Bohr^2): 1279.2922
Zero-point vibrational energy (Hartree): 0.183468
Internal energy at 0 K (Hartree): -424.214084
Internal energy at 298.15 K (Hartree): -424.205341
Enthalpy at 298.15 K (Hartree): -424.204397
Free energy at 298.15 K (Hartree): -424.247986
Heat capacity at 298.15 K (cal/mol K): 33.47
Atomization energy at 0 K (kcal/mol): -1979.3177532141
Atomization energy at 298.15 K (kcal/mol): -1992.495442214
Atomization enthalpy at 298.15 K (kcal/mol): -2004.350342242
Atomization free energy at 298.15 K (kcal/mol): -1837.7096797111