Molecule SMILES: CCC12COC3CC1C23
Rotational constants A, B, C (GHz): 3.22037, 1.3814, 1.20772
Dipole moment mu (Debye): 1.6885
Isotropic polarizability alpha (Bohr^3): 81.02
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0872
HOMO-LUMO gap (Hartree): 0.3218
Electronic spatial extent r2 (Bohr^2): 1126.6699
Zero-point vibrational energy (Hartree): 0.183994
Internal energy at 0 K (Hartree): -387.0677
Internal energy at 298.15 K (Hartree): -387.059763
Enthalpy at 298.15 K (Hartree): -387.058819
Free energy at 298.15 K (Hartree): -387.100042
Heat capacity at 298.15 K (cal/mol K): 31.665
Atomization energy at 0 K (kcal/mol): -2024.1363285211
Atomization energy at 298.15 K (kcal/mol): -2037.820417284
Atomization enthalpy at 298.15 K (kcal/mol): -2049.675317312
Atomization free energy at 298.15 K (kcal/mol): -1881.80536465