Molecule SMILES: Cc1c(oc(=O)o1)C
Rotational constants A, B, C (GHz): 3.41118, 1.93769, 1.25505
Dipole moment mu (Debye): 5.2013
Isotropic polarizability alpha (Bohr^3): 60.67
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2508
Electronic spatial extent r2 (Bohr^2): 925.157
Zero-point vibrational energy (Hartree): 0.106176
Internal energy at 0 K (Hartree): -419.746827
Internal energy at 298.15 K (Hartree): -419.739287
Enthalpy at 298.15 K (Hartree): -419.738343
Free energy at 298.15 K (Hartree): -419.778632
Heat capacity at 298.15 K (cal/mol K): 26.965
Atomization energy at 0 K (kcal/mol): -1454.3098383281
Atomization energy at 298.15 K (kcal/mol): -1462.021296429
Atomization enthalpy at 298.15 K (kcal/mol): -1469.725851931
Atomization free energy at 298.15 K (kcal/mol): -1360.369858501