Molecule SMILES: COCC1C2CC(O)C12
Rotational constants A, B, C (GHz): 2.89794, 1.02626, 0.91883
Dipole moment mu (Debye): 1.59
Isotropic polarizability alpha (Bohr^3): 79.61
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.3131
Electronic spatial extent r2 (Bohr^2): 1383.3093
Zero-point vibrational energy (Hartree): 0.181805
Internal energy at 0 K (Hartree): -424.175654
Internal energy at 298.15 K (Hartree): -424.166252
Enthalpy at 298.15 K (Hartree): -424.165308
Free energy at 298.15 K (Hartree): -424.210561
Heat capacity at 298.15 K (cal/mol K): 34.704
Atomization energy at 0 K (kcal/mol): -1955.2025823441
Atomization energy at 298.15 K (kcal/mol): -1967.9667429131
Atomization enthalpy at 298.15 K (kcal/mol): -1979.821642941
Atomization free energy at 298.15 K (kcal/mol): -1814.2251553861