Molecule SMILES: CC(O)C1CC2OC2C1
Rotational constants A, B, C (GHz): 2.91245, 1.24842, 1.08833
Dipole moment mu (Debye): 1.1388
Isotropic polarizability alpha (Bohr^3): 77.44
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.3288
Electronic spatial extent r2 (Bohr^2): 1203.6593
Zero-point vibrational energy (Hartree): 0.182632
Internal energy at 0 K (Hartree): -424.223112
Internal energy at 298.15 K (Hartree): -424.214267
Enthalpy at 298.15 K (Hartree): -424.213323
Free energy at 298.15 K (Hartree): -424.256696
Heat capacity at 298.15 K (cal/mol K): 34.155
Atomization energy at 0 K (kcal/mol): -1984.9829044661
Atomization energy at 298.15 K (kcal/mol): -1998.0965875481
Atomization enthalpy at 298.15 K (kcal/mol): -2009.951487576
Atomization free energy at 298.15 K (kcal/mol): -1843.175283101