Molecule SMILES: OCC1C2C3CC1CC23
Rotational constants A, B, C (GHz): 3.27636, 1.30677, 1.25889
Dipole moment mu (Debye): 1.2761
Isotropic polarizability alpha (Bohr^3): 80.49
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0797
HOMO-LUMO gap (Hartree): 0.3364
Electronic spatial extent r2 (Bohr^2): 1106.7962
Zero-point vibrational energy (Hartree): 0.186047
Internal energy at 0 K (Hartree): -387.096832
Internal energy at 298.15 K (Hartree): -387.089349
Enthalpy at 298.15 K (Hartree): -387.088405
Free energy at 298.15 K (Hartree): -387.128707
Heat capacity at 298.15 K (cal/mol K): 30.684
Atomization energy at 0 K (kcal/mol): -2042.4169207091
Atomization energy at 298.15 K (kcal/mol): -2056.3858985581
Atomization enthalpy at 298.15 K (kcal/mol): -2068.240798586
Atomization free energy at 298.15 K (kcal/mol): -1899.792910135