Molecule SMILES: CC1C(O)C11OCC1=O
Rotational constants A, B, C (GHz): 2.62631, 1.26962, 1.21509
Dipole moment mu (Debye): 1.3971
Isotropic polarizability alpha (Bohr^3): 71.32
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0353
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1122.4078
Zero-point vibrational energy (Hartree): 0.133356
Internal energy at 0 K (Hartree): -458.936426
Internal energy at 298.15 K (Hartree): -458.927511
Enthalpy at 298.15 K (Hartree): -458.926567
Free energy at 298.15 K (Hartree): -458.970222
Heat capacity at 298.15 K (cal/mol K): 32.449
Atomization energy at 0 K (kcal/mol): -1669.0942463571
Atomization energy at 298.15 K (kcal/mol): -1678.6091653241
Atomization enthalpy at 298.15 K (kcal/mol): -1688.092081332
Atomization free energy at 298.15 K (kcal/mol): -1553.905556772