Molecule SMILES: CC1(CCC1)C(=O)OC
Rotational constants A, B, C (GHz): 3.04257, 1.10323, 1.03437
Dipole moment mu (Debye): 1.7018
Isotropic polarizability alpha (Bohr^3): 79.21
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.2787
Electronic spatial extent r2 (Bohr^2): 1297.9244
Zero-point vibrational energy (Hartree): 0.181142
Internal energy at 0 K (Hartree): -424.256026
Internal energy at 298.15 K (Hartree): -424.246081
Enthalpy at 298.15 K (Hartree): -424.245137
Free energy at 298.15 K (Hartree): -424.291708
Heat capacity at 298.15 K (cal/mol K): 35.728
Atomization energy at 0 K (kcal/mol): -2005.6367356921
Atomization energy at 298.15 K (kcal/mol): -2018.060158874
Atomization enthalpy at 298.15 K (kcal/mol): -2029.915058902
Atomization free energy at 298.15 K (kcal/mol): -1865.145628209