Molecule SMILES: CCC1(CC1)C(=O)OC
Rotational constants A, B, C (GHz): 2.15066, 1.42184, 0.98532
Dipole moment mu (Debye): 1.5961
Isotropic polarizability alpha (Bohr^3): 79.87
HOMO energy (Hartree): -0.2661
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2825
Electronic spatial extent r2 (Bohr^2): 1289.9783
Zero-point vibrational energy (Hartree): 0.180906
Internal energy at 0 K (Hartree): -424.257974
Internal energy at 298.15 K (Hartree): -424.247868
Enthalpy at 298.15 K (Hartree): -424.246924
Free energy at 298.15 K (Hartree): -424.293307
Heat capacity at 298.15 K (cal/mol K): 36.484
Atomization energy at 0 K (kcal/mol): -2006.8591232241
Atomization energy at 298.15 K (kcal/mol): -2019.1815174571
Atomization enthalpy at 298.15 K (kcal/mol): -2031.036417485
Atomization free energy at 298.15 K (kcal/mol): -1866.1490151001