Molecule SMILES: CCC1OC2C(O)C12
Rotational constants A, B, C (GHz): 3.69075, 1.59861, 1.42557
Dipole moment mu (Debye): 1.602
Isotropic polarizability alpha (Bohr^3): 67.11
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0662
HOMO-LUMO gap (Hartree): 0.2995
Electronic spatial extent r2 (Bohr^2): 954.8407
Zero-point vibrational energy (Hartree): 0.153292
Internal energy at 0 K (Hartree): -384.89292
Internal energy at 298.15 K (Hartree): -384.885108
Enthalpy at 298.15 K (Hartree): -384.884164
Free energy at 298.15 K (Hartree): -384.924965
Heat capacity at 298.15 K (cal/mol K): 29.797
Atomization energy at 0 K (kcal/mol): -1681.9751236001
Atomization energy at 298.15 K (kcal/mol): -1693.070737738
Atomization enthalpy at 298.15 K (kcal/mol): -1703.14727726
Atomization free energy at 298.15 K (kcal/mol): -1561.699846061