Molecule SMILES: CC(O)C1OC2CC12C
Rotational constants A, B, C (GHz): 2.53959, 1.33763, 1.03789
Dipole moment mu (Debye): 1.1878
Isotropic polarizability alpha (Bohr^3): 78.5
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0649
HOMO-LUMO gap (Hartree): 0.2971
Electronic spatial extent r2 (Bohr^2): 1240.2221
Zero-point vibrational energy (Hartree): 0.180186
Internal energy at 0 K (Hartree): -424.187284
Internal energy at 298.15 K (Hartree): -424.177636
Enthalpy at 298.15 K (Hartree): -424.176692
Free energy at 298.15 K (Hartree): -424.221533
Heat capacity at 298.15 K (cal/mol K): 36.388
Atomization energy at 0 K (kcal/mol): -1962.500512014
Atomization energy at 298.15 K (kcal/mol): -1975.110305369
Atomization enthalpy at 298.15 K (kcal/mol): -1986.965205397
Atomization free energy at 298.15 K (kcal/mol): -1821.1101841341