Molecule SMILES: OCC12CCC1CCC2
Rotational constants A, B, C (GHz): 2.52892, 1.40713, 1.161
Dipole moment mu (Debye): 1.3141
Isotropic polarizability alpha (Bohr^3): 84.44
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.3348
Electronic spatial extent r2 (Bohr^2): 1184.304
Zero-point vibrational energy (Hartree): 0.20753
Internal energy at 0 K (Hartree): -388.29571
Internal energy at 298.15 K (Hartree): -388.286917
Enthalpy at 298.15 K (Hartree): -388.285972
Free energy at 298.15 K (Hartree): -388.329196
Heat capacity at 298.15 K (cal/mol K): 34.502
Atomization energy at 0 K (kcal/mol): -2166.872035697
Atomization energy at 298.15 K (kcal/mol): -2181.796082244
Atomization enthalpy at 298.15 K (kcal/mol): -2194.836346773
Atomization free energy at 298.15 K (kcal/mol): -2011.8879803501