Molecule SMILES: CCC12C(O)C3C1OC23
Rotational constants A, B, C (GHz): 2.15685, 1.75743, 1.18901
Dipole moment mu (Debye): 2.3786
Isotropic polarizability alpha (Bohr^3): 74.75
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.2989
Electronic spatial extent r2 (Bohr^2): 1097.6582
Zero-point vibrational energy (Hartree): 0.157827
Internal energy at 0 K (Hartree): -422.931549
Internal energy at 298.15 K (Hartree): -422.92311
Enthalpy at 298.15 K (Hartree): -422.922166
Free energy at 298.15 K (Hartree): -422.964606
Heat capacity at 298.15 K (cal/mol K): 32.307
Atomization energy at 0 K (kcal/mol): -1802.3671178131
Atomization energy at 298.15 K (kcal/mol): -1813.958464061
Atomization enthalpy at 298.15 K (kcal/mol): -1824.6273720791
Atomization free energy at 298.15 K (kcal/mol): -1673.599760977