Molecule SMILES: CC(O)C1CC2CC2O1
Rotational constants A, B, C (GHz): 3.3207, 1.16306, 1.15382
Dipole moment mu (Debye): 1.7922
Isotropic polarizability alpha (Bohr^3): 77.65
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0824
HOMO-LUMO gap (Hartree): 0.324
Electronic spatial extent r2 (Bohr^2): 1199.2971
Zero-point vibrational energy (Hartree): 0.182921
Internal energy at 0 K (Hartree): -424.218617
Internal energy at 298.15 K (Hartree): -424.20991
Enthalpy at 298.15 K (Hartree): -424.208966
Free energy at 298.15 K (Hartree): -424.252373
Heat capacity at 298.15 K (cal/mol K): 33.814
Atomization energy at 0 K (kcal/mol): -1982.1622515111
Atomization energy at 298.15 K (kcal/mol): -1995.3625308351
Atomization enthalpy at 298.15 K (kcal/mol): -2007.217430863
Atomization free energy at 298.15 K (kcal/mol): -1840.462561694