Molecule SMILES: Cc1c[nH]c(n1)C=O
Rotational constants A, B, C (GHz): 5.19121, 1.40984, 1.11639
Dipole moment mu (Debye): 5.7099
Isotropic polarizability alpha (Bohr^3): 70.63
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0562
HOMO-LUMO gap (Hartree): 0.1815
Electronic spatial extent r2 (Bohr^2): 1012.5574
Zero-point vibrational energy (Hartree): 0.107755
Internal energy at 0 K (Hartree): -378.777177
Internal energy at 298.15 K (Hartree): -378.769832
Enthalpy at 298.15 K (Hartree): -378.768888
Free energy at 298.15 K (Hartree): -378.809143
Heat capacity at 298.15 K (cal/mol K): 26.128
Atomization energy at 0 K (kcal/mol): -1449.155479402
Atomization energy at 298.15 K (kcal/mol): -1456.9893017581
Atomization enthalpy at 298.15 K (kcal/mol): -1464.69385726
Atomization free energy at 298.15 K (kcal/mol): -1355.21236203