Molecule SMILES: CC(C)C12CC(O1)C2O
Rotational constants A, B, C (GHz): 2.49135, 1.35807, 1.1923
Dipole moment mu (Debye): 1.6536
Isotropic polarizability alpha (Bohr^3): 78.3
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.328
Electronic spatial extent r2 (Bohr^2): 1173.7348
Zero-point vibrational energy (Hartree): 0.180932
Internal energy at 0 K (Hartree): -424.170363
Internal energy at 298.15 K (Hartree): -424.161223
Enthalpy at 298.15 K (Hartree): -424.160278
Free energy at 298.15 K (Hartree): -424.204173
Heat capacity at 298.15 K (cal/mol K): 35.316
Atomization energy at 0 K (kcal/mol): -1951.8824322251
Atomization energy at 298.15 K (kcal/mol): -1964.8110001521
Atomization enthalpy at 298.15 K (kcal/mol): -1976.665272671
Atomization free energy at 298.15 K (kcal/mol): -1810.2166278941