Molecule SMILES: Cc1c(=O)[nH]nc(n1)C
Rotational constants A, B, C (GHz): 3.05272, 1.44252, 0.99153
Dipole moment mu (Debye): 1.6253
Isotropic polarizability alpha (Bohr^3): 76.18
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0697
HOMO-LUMO gap (Hartree): 0.1713
Electronic spatial extent r2 (Bohr^2): 1158.7797
Zero-point vibrational energy (Hartree): 0.12456
Internal energy at 0 K (Hartree): -434.118983
Internal energy at 298.15 K (Hartree): -434.110618
Enthalpy at 298.15 K (Hartree): -434.109674
Free energy at 298.15 K (Hartree): -434.152004
Heat capacity at 298.15 K (cal/mol K): 30.636
Atomization energy at 0 K (kcal/mol): -1610.84697845
Atomization energy at 298.15 K (kcal/mol): -1619.817847114
Atomization enthalpy at 298.15 K (kcal/mol): -1628.707767117
Atomization free energy at 298.15 K (kcal/mol): -1501.445176863