Molecule SMILES: O=C1CC2CCC(C1)O2
Rotational constants A, B, C (GHz): 2.65053, 1.64326, 1.48682
Dipole moment mu (Debye): 1.9784
Isotropic polarizability alpha (Bohr^3): 73.39
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0162
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 978.9964
Zero-point vibrational energy (Hartree): 0.162285
Internal energy at 0 K (Hartree): -423.07249
Internal energy at 298.15 K (Hartree): -423.06525
Enthalpy at 298.15 K (Hartree): -423.064306
Free energy at 298.15 K (Hartree): -423.10444
Heat capacity at 298.15 K (cal/mol K): 28.898
Atomization energy at 0 K (kcal/mol): -1890.8088637821
Atomization energy at 298.15 K (kcal/mol): -1903.152593321
Atomization enthalpy at 298.15 K (kcal/mol): -1913.821501339
Atomization free energy at 298.15 K (kcal/mol): -1761.346854483