Molecule SMILES: CC1(CC1)CC(=O)OC
Rotational constants A, B, C (GHz): 2.96556, 1.03802, 0.90128
Dipole moment mu (Debye): 1.5891
Isotropic polarizability alpha (Bohr^3): 79.36
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0151
HOMO-LUMO gap (Hartree): 0.2718
Electronic spatial extent r2 (Bohr^2): 1395.1294
Zero-point vibrational energy (Hartree): 0.180593
Internal energy at 0 K (Hartree): -424.25408
Internal energy at 298.15 K (Hartree): -424.243884
Enthalpy at 298.15 K (Hartree): -424.24294
Free energy at 298.15 K (Hartree): -424.290307
Heat capacity at 298.15 K (cal/mol K): 36.476
Atomization energy at 0 K (kcal/mol): -2004.415603178
Atomization energy at 298.15 K (kcal/mol): -2016.681521601
Atomization enthalpy at 298.15 K (kcal/mol): -2028.536421629
Atomization free energy at 298.15 K (kcal/mol): -1864.2664881