Molecule SMILES: CC1CCC(OC=O)O1
Rotational constants A, B, C (GHz): 2.75972, 1.11561, 0.94215
Dipole moment mu (Debye): 4.2335
Isotropic polarizability alpha (Bohr^3): 72.72
HOMO energy (Hartree): -0.2688
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.2779
Electronic spatial extent r2 (Bohr^2): 1303.4683
Zero-point vibrational energy (Hartree): 0.158816
Internal energy at 0 K (Hartree): -460.208681
Internal energy at 298.15 K (Hartree): -460.19972
Enthalpy at 298.15 K (Hartree): -460.198775
Free energy at 298.15 K (Hartree): -460.243505
Heat capacity at 298.15 K (cal/mol K): 32.247
Atomization energy at 0 K (kcal/mol): -1839.5940892381
Atomization energy at 298.15 K (kcal/mol): -1850.8572482791
Atomization enthalpy at 298.15 K (kcal/mol): -1861.5255287881
Atomization free energy at 298.15 K (kcal/mol): -1711.6795171331