Molecule SMILES: Cc1c(oc(=O)[nH]1)C
Rotational constants A, B, C (GHz): 3.44007, 1.86453, 1.22764
Dipole moment mu (Debye): 5.1495
Isotropic polarizability alpha (Bohr^3): 64.65
HOMO energy (Hartree): -0.2052
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.238
Electronic spatial extent r2 (Bohr^2): 952.2815
Zero-point vibrational energy (Hartree): 0.11849
Internal energy at 0 K (Hartree): -399.873418
Internal energy at 298.15 K (Hartree): -399.865485
Enthalpy at 298.15 K (Hartree): -399.86454
Free energy at 298.15 K (Hartree): -399.905521
Heat capacity at 298.15 K (cal/mol K): 28.587
Atomization energy at 0 K (kcal/mol): -1521.4758916521
Atomization energy at 298.15 K (kcal/mol): -1529.82929146
Atomization enthalpy at 298.15 K (kcal/mol): -1538.126215458
Atomization free energy at 298.15 K (kcal/mol): -1420.985345374