Molecule SMILES: Cc1c([nH]cn1)C=O
Rotational constants A, B, C (GHz): 3.47368, 1.90933, 1.24155
Dipole moment mu (Debye): 0.9426
Isotropic polarizability alpha (Bohr^3): 68.26
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.052
HOMO-LUMO gap (Hartree): 0.1906
Electronic spatial extent r2 (Bohr^2): 915.5033
Zero-point vibrational energy (Hartree): 0.108494
Internal energy at 0 K (Hartree): -378.787424
Internal energy at 298.15 K (Hartree): -378.78018
Enthalpy at 298.15 K (Hartree): -378.779235
Free energy at 298.15 K (Hartree): -378.81931
Heat capacity at 298.15 K (cal/mol K): 25.73
Atomization energy at 0 K (kcal/mol): -1455.585564125
Atomization energy at 298.15 K (kcal/mol): -1463.48276489
Atomization enthalpy at 298.15 K (kcal/mol): -1471.1866928831
Atomization free energy at 298.15 K (kcal/mol): -1361.592246033