Molecule SMILES: CC12C(O)C1CCC2O
Rotational constants A, B, C (GHz): 1.83875, 1.75586, 1.54711
Dipole moment mu (Debye): 2.8861
Isotropic polarizability alpha (Bohr^3): 77.27
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0602
HOMO-LUMO gap (Hartree): 0.3046
Electronic spatial extent r2 (Bohr^2): 1059.8357
Zero-point vibrational energy (Hartree): 0.183057
Internal energy at 0 K (Hartree): -424.226253
Internal energy at 298.15 K (Hartree): -424.217256
Enthalpy at 298.15 K (Hartree): -424.216312
Free energy at 298.15 K (Hartree): -424.259224
Heat capacity at 298.15 K (cal/mol K): 35.23
Atomization energy at 0 K (kcal/mol): -1986.9539102351
Atomization energy at 298.15 K (kcal/mol): -1999.9722119491
Atomization enthalpy at 298.15 K (kcal/mol): -2011.827111977
Atomization free energy at 298.15 K (kcal/mol): -1844.761625853