Molecule SMILES: CC1C2OC(C=O)C12
Rotational constants A, B, C (GHz): 3.25645, 1.98696, 1.5961
Dipole moment mu (Debye): 3.667
Isotropic polarizability alpha (Bohr^3): 64.91
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0283
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 844.1381
Zero-point vibrational energy (Hartree): 0.129009
Internal energy at 0 K (Hartree): -383.696881
Internal energy at 298.15 K (Hartree): -383.689427
Enthalpy at 298.15 K (Hartree): -383.688483
Free energy at 298.15 K (Hartree): -383.728618
Heat capacity at 298.15 K (cal/mol K): 27.529
Atomization energy at 0 K (kcal/mol): -1559.3015066631
Atomization energy at 298.15 K (kcal/mol): -1568.844663535
Atomization enthalpy at 298.15 K (kcal/mol): -1577.735211047
Atomization free energy at 298.15 K (kcal/mol): -1452.203918124