Molecule SMILES: CC1CC(C)(C)C(=O)O1
Rotational constants A, B, C (GHz): 2.34939, 1.46232, 1.20325
Dipole moment mu (Debye): 4.1572
Isotropic polarizability alpha (Bohr^3): 77.88
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2777
Electronic spatial extent r2 (Bohr^2): 1163.5426
Zero-point vibrational energy (Hartree): 0.181728
Internal energy at 0 K (Hartree): -424.293203
Internal energy at 298.15 K (Hartree): -424.283726
Enthalpy at 298.15 K (Hartree): -424.282782
Free energy at 298.15 K (Hartree): -424.327183
Heat capacity at 298.15 K (cal/mol K): 35.712
Atomization energy at 0 K (kcal/mol): -2028.9656377851
Atomization energy at 298.15 K (kcal/mol): -2041.6827351791
Atomization enthalpy at 298.15 K (kcal/mol): -2053.537635207
Atomization free energy at 298.15 K (kcal/mol): -1887.4065099841