Molecule SMILES: OCC1C2CC(CO)C12
Rotational constants A, B, C (GHz): 2.65851, 1.02255, 0.88897
Dipole moment mu (Debye): 0.9614
Isotropic polarizability alpha (Bohr^3): 78.59
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.3174
Electronic spatial extent r2 (Bohr^2): 1386.4147
Zero-point vibrational energy (Hartree): 0.182393
Internal energy at 0 K (Hartree): -424.176056
Internal energy at 298.15 K (Hartree): -424.166598
Enthalpy at 298.15 K (Hartree): -424.165654
Free energy at 298.15 K (Hartree): -424.210808
Heat capacity at 298.15 K (cal/mol K): 35.212
Atomization energy at 0 K (kcal/mol): -1955.4548409621
Atomization energy at 298.15 K (kcal/mol): -1968.1838610271
Atomization enthalpy at 298.15 K (kcal/mol): -1980.038761055
Atomization free energy at 298.15 K (kcal/mol): -1814.380150109