Molecule SMILES: CCC1(O)C2C3OC2C13
Rotational constants A, B, C (GHz): 3.70123, 1.25585, 1.11838
Dipole moment mu (Debye): 2.7192
Isotropic polarizability alpha (Bohr^3): 74.15
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.061
HOMO-LUMO gap (Hartree): 0.2895
Electronic spatial extent r2 (Bohr^2): 1138.7825
Zero-point vibrational energy (Hartree): 0.157475
Internal energy at 0 K (Hartree): -422.928435
Internal energy at 298.15 K (Hartree): -422.920195
Enthalpy at 298.15 K (Hartree): -422.919251
Free energy at 298.15 K (Hartree): -422.961084
Heat capacity at 298.15 K (cal/mol K): 32.343
Atomization energy at 0 K (kcal/mol): -1800.413054787
Atomization energy at 298.15 K (kcal/mol): -1812.129275326
Atomization enthalpy at 298.15 K (kcal/mol): -1822.798183344
Atomization free energy at 298.15 K (kcal/mol): -1671.3896742791