Molecule SMILES: CCC1C2C(=O)OC12C
Rotational constants A, B, C (GHz): 2.11183, 1.52388, 1.04878
Dipole moment mu (Debye): 4.3562
Isotropic polarizability alpha (Bohr^3): 76.16
HOMO energy (Hartree): -0.2682
LUMO energy (Hartree): 0.0048
HOMO-LUMO gap (Hartree): 0.273
Electronic spatial extent r2 (Bohr^2): 1215.382
Zero-point vibrational energy (Hartree): 0.157707
Internal energy at 0 K (Hartree): -423.039913
Internal energy at 298.15 K (Hartree): -423.030883
Enthalpy at 298.15 K (Hartree): -423.029939
Free energy at 298.15 K (Hartree): -423.073902
Heat capacity at 298.15 K (cal/mol K): 33.473
Atomization energy at 0 K (kcal/mol): -1870.3665030891
Atomization energy at 298.15 K (kcal/mol): -1881.5869915181
Atomization enthalpy at 298.15 K (kcal/mol): -1892.2558995361
Atomization free energy at 298.15 K (kcal/mol): -1742.183984641