Molecule SMILES: CC1(C)C2OCC(=O)C12
Rotational constants A, B, C (GHz): 2.65976, 1.41068, 1.23317
Dipole moment mu (Debye): 2.4008
Isotropic polarizability alpha (Bohr^3): 76.4
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 1108.3892
Zero-point vibrational energy (Hartree): 0.157815
Internal energy at 0 K (Hartree): -423.036642
Internal energy at 298.15 K (Hartree): -423.027865
Enthalpy at 298.15 K (Hartree): -423.026921
Free energy at 298.15 K (Hartree): -423.069871
Heat capacity at 298.15 K (cal/mol K): 33.089
Atomization energy at 0 K (kcal/mol): -1868.31392115
Atomization energy at 298.15 K (kcal/mol): -1879.6931693561
Atomization enthalpy at 298.15 K (kcal/mol): -1890.3620773741
Atomization free energy at 298.15 K (kcal/mol): -1739.654495862