Molecule SMILES: COC1CC11CC(=O)O1
Rotational constants A, B, C (GHz): 3.34845, 1.05749, 0.926
Dipole moment mu (Debye): 3.3273
Isotropic polarizability alpha (Bohr^3): 69.88
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.2594
Electronic spatial extent r2 (Bohr^2): 1276.7858
Zero-point vibrational energy (Hartree): 0.133939
Internal energy at 0 K (Hartree): -458.954282
Internal energy at 298.15 K (Hartree): -458.945691
Enthalpy at 298.15 K (Hartree): -458.944746
Free energy at 298.15 K (Hartree): -458.98797
Heat capacity at 298.15 K (cal/mol K): 31.354
Atomization energy at 0 K (kcal/mol): -1680.2990470611
Atomization energy at 298.15 K (kcal/mol): -1690.0172789441
Atomization enthalpy at 298.15 K (kcal/mol): -1699.4995674431
Atomization free energy at 298.15 K (kcal/mol): -1565.0425865041