Molecule SMILES: CC1(C)C2C(O)C2C1O
Rotational constants A, B, C (GHz): 2.28064, 1.52722, 1.44029
Dipole moment mu (Debye): 2.6251
Isotropic polarizability alpha (Bohr^3): 77.58
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0575
HOMO-LUMO gap (Hartree): 0.2932
Electronic spatial extent r2 (Bohr^2): 1073.2281
Zero-point vibrational energy (Hartree): 0.181501
Internal energy at 0 K (Hartree): -424.196349
Internal energy at 298.15 K (Hartree): -424.187261
Enthalpy at 298.15 K (Hartree): -424.186317
Free energy at 298.15 K (Hartree): -424.229049
Heat capacity at 298.15 K (cal/mol K): 36.389
Atomization energy at 0 K (kcal/mol): -1968.1888810991
Atomization energy at 298.15 K (kcal/mol): -1981.150079494
Atomization enthalpy at 298.15 K (kcal/mol): -1993.004979522
Atomization free energy at 298.15 K (kcal/mol): -1825.826541778