Molecule SMILES: OCC1CC2C3CC2C13
Rotational constants A, B, C (GHz): 4.3669, 1.11064, 1.03287
Dipole moment mu (Debye): 1.2486
Isotropic polarizability alpha (Bohr^3): 82.38
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.3422
Electronic spatial extent r2 (Bohr^2): 1222.074
Zero-point vibrational energy (Hartree): 0.184943
Internal energy at 0 K (Hartree): -387.049835
Internal energy at 298.15 K (Hartree): -387.042145
Enthalpy at 298.15 K (Hartree): -387.041201
Free energy at 298.15 K (Hartree): -387.082065
Heat capacity at 298.15 K (cal/mol K): 30.89
Atomization energy at 0 K (kcal/mol): -2012.925880236
Atomization energy at 298.15 K (kcal/mol): -2026.764963722
Atomization enthalpy at 298.15 K (kcal/mol): -2038.61986375
Atomization free energy at 298.15 K (kcal/mol): -1870.524635357