Molecule SMILES: CCC12C3OC1C(=O)C23
Rotational constants A, B, C (GHz): 3.01279, 1.32326, 1.1775
Dipole moment mu (Debye): 4.0193
Isotropic polarizability alpha (Bohr^3): 72.41
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): -0.0029
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 1109.4962
Zero-point vibrational energy (Hartree): 0.134952
Internal energy at 0 K (Hartree): -421.775787
Internal energy at 298.15 K (Hartree): -421.767859
Enthalpy at 298.15 K (Hartree): -421.766915
Free energy at 298.15 K (Hartree): -421.808726
Heat capacity at 298.15 K (cal/mol K): 29.909
Atomization energy at 0 K (kcal/mol): -1704.9676808691
Atomization energy at 298.15 K (kcal/mol): -1715.102578728
Atomization enthalpy at 298.15 K (kcal/mol): -1724.585494736
Atomization free energy at 298.15 K (kcal/mol): -1589.497239743