Molecule SMILES: CCC1C2OC(C=O)C12
Rotational constants A, B, C (GHz): 2.35659, 1.39787, 1.07507
Dipole moment mu (Debye): 3.5883
Isotropic polarizability alpha (Bohr^3): 76.04
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 1194.8839
Zero-point vibrational energy (Hartree): 0.157414
Internal energy at 0 K (Hartree): -422.985302
Internal energy at 298.15 K (Hartree): -422.976452
Enthalpy at 298.15 K (Hartree): -422.975507
Free energy at 298.15 K (Hartree): -423.019286
Heat capacity at 298.15 K (cal/mol K): 32.449
Atomization energy at 0 K (kcal/mol): -1836.0976090901
Atomization energy at 298.15 K (kcal/mol): -1847.431049139
Atomization enthalpy at 298.15 K (kcal/mol): -1858.099329648
Atomization free energy at 298.15 K (kcal/mol): -1707.9119530971