Molecule SMILES: OC1C2CC(C=O)C12O
Rotational constants A, B, C (GHz): 2.10654, 1.61238, 1.45181
Dipole moment mu (Debye): 3.0032
Isotropic polarizability alpha (Bohr^3): 68.34
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.0158
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1010.5671
Zero-point vibrational energy (Hartree): 0.133507
Internal energy at 0 K (Hartree): -458.927568
Internal energy at 298.15 K (Hartree): -458.918747
Enthalpy at 298.15 K (Hartree): -458.917803
Free energy at 298.15 K (Hartree): -458.961139
Heat capacity at 298.15 K (cal/mol K): 32.681
Atomization energy at 0 K (kcal/mol): -1663.5357716351
Atomization energy at 298.15 K (kcal/mol): -1673.1096764481
Atomization enthalpy at 298.15 K (kcal/mol): -1682.592592456
Atomization free energy at 298.15 K (kcal/mol): -1548.2058925251