Molecule SMILES: COC12CC(C1)C(O)C2
Rotational constants A, B, C (GHz): 3.3927, 1.20013, 1.10387
Dipole moment mu (Debye): 2.1341
Isotropic polarizability alpha (Bohr^3): 78.28
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.3201
Electronic spatial extent r2 (Bohr^2): 1191.0064
Zero-point vibrational energy (Hartree): 0.183035
Internal energy at 0 K (Hartree): -424.205129
Internal energy at 298.15 K (Hartree): -424.196547
Enthalpy at 298.15 K (Hartree): -424.195603
Free energy at 298.15 K (Hartree): -424.238136
Heat capacity at 298.15 K (cal/mol K): 33.693
Atomization energy at 0 K (kcal/mol): -1973.6984101191
Atomization energy at 298.15 K (kcal/mol): -1986.9771280681
Atomization enthalpy at 298.15 K (kcal/mol): -1998.832028096
Atomization free energy at 298.15 K (kcal/mol): -1831.528716061