Molecule SMILES: CCC1CC(C)C(=O)O1
Rotational constants A, B, C (GHz): 3.17166, 1.0619, 0.84883
Dipole moment mu (Debye): 4.1472
Isotropic polarizability alpha (Bohr^3): 79.26
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.2776
Electronic spatial extent r2 (Bohr^2): 1422.3423
Zero-point vibrational energy (Hartree): 0.182384
Internal energy at 0 K (Hartree): -424.294698
Internal energy at 298.15 K (Hartree): -424.285301
Enthalpy at 298.15 K (Hartree): -424.284357
Free energy at 298.15 K (Hartree): -424.329153
Heat capacity at 298.15 K (cal/mol K): 34.698
Atomization energy at 0 K (kcal/mol): -2029.9037637401
Atomization energy at 298.15 K (kcal/mol): -2042.6710618541
Atomization enthalpy at 298.15 K (kcal/mol): -2054.525961882
Atomization free energy at 298.15 K (kcal/mol): -1888.6427027141