Molecule SMILES: CCC1OC2C(CO)C12
Rotational constants A, B, C (GHz): 2.6632, 1.06657, 0.92419
Dipole moment mu (Debye): 1.8716
Isotropic polarizability alpha (Bohr^3): 78.49
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0664
HOMO-LUMO gap (Hartree): 0.3039
Electronic spatial extent r2 (Bohr^2): 1374.7861
Zero-point vibrational energy (Hartree): 0.181674
Internal energy at 0 K (Hartree): -424.176166
Internal energy at 298.15 K (Hartree): -424.166726
Enthalpy at 298.15 K (Hartree): -424.165782
Free energy at 298.15 K (Hartree): -424.210933
Heat capacity at 298.15 K (cal/mol K): 35.01
Atomization energy at 0 K (kcal/mol): -1955.5238669521
Atomization energy at 298.15 K (kcal/mol): -1968.264182179
Atomization enthalpy at 298.15 K (kcal/mol): -1980.119082207
Atomization free energy at 298.15 K (kcal/mol): -1814.458588734