Molecule SMILES: CC(O)C1CC2(CC2)O1
Rotational constants A, B, C (GHz): 3.67112, 1.02162, 0.99112
Dipole moment mu (Debye): 1.4441
Isotropic polarizability alpha (Bohr^3): 79.27
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.3072
Electronic spatial extent r2 (Bohr^2): 1322.3931
Zero-point vibrational energy (Hartree): 0.181017
Internal energy at 0 K (Hartree): -424.198402
Internal energy at 298.15 K (Hartree): -424.189165
Enthalpy at 298.15 K (Hartree): -424.188221
Free energy at 298.15 K (Hartree): -424.232658
Heat capacity at 298.15 K (cal/mol K): 35.416
Atomization energy at 0 K (kcal/mol): -1969.4771570761
Atomization energy at 298.15 K (kcal/mol): -1982.34485663
Atomization enthalpy at 298.15 K (kcal/mol): -1994.199756658
Atomization free energy at 298.15 K (kcal/mol): -1828.0912217591