Molecule SMILES: CC12CCC1C(=O)OC2
Rotational constants A, B, C (GHz): 2.68582, 1.59042, 1.26055
Dipole moment mu (Debye): 4.4647
Isotropic polarizability alpha (Bohr^3): 74.26
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2699
Electronic spatial extent r2 (Bohr^2): 1055.6339
Zero-point vibrational energy (Hartree): 0.160415
Internal energy at 0 K (Hartree): -423.069169
Internal energy at 298.15 K (Hartree): -423.0612
Enthalpy at 298.15 K (Hartree): -423.060255
Free energy at 298.15 K (Hartree): -423.101628
Heat capacity at 298.15 K (cal/mol K): 30.828
Atomization energy at 0 K (kcal/mol): -1888.7249063931
Atomization energy at 298.15 K (kcal/mol): -1900.6111818711
Atomization enthalpy at 298.15 K (kcal/mol): -1911.27946238
Atomization free energy at 298.15 K (kcal/mol): -1759.5822991751