Molecule SMILES: Cc1c([nH]nc1CO)C
Rotational constants A, B, C (GHz): 2.88304, 1.24112, 0.92621
Dipole moment mu (Debye): 3.2722
Isotropic polarizability alpha (Bohr^3): 79.2
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.249
Electronic spatial extent r2 (Bohr^2): 1283.9236
Zero-point vibrational energy (Hartree): 0.159356
Internal energy at 0 K (Hartree): -419.239314
Internal energy at 298.15 K (Hartree): -419.229509
Enthalpy at 298.15 K (Hartree): -419.228565
Free energy at 298.15 K (Hartree): -419.274541
Heat capacity at 298.15 K (cal/mol K): 34.781
Atomization energy at 0 K (kcal/mol): -1834.617315359
Atomization energy at 298.15 K (kcal/mol): -1845.3508568041
Atomization enthalpy at 298.15 K (kcal/mol): -1856.019764822
Atomization free energy at 298.15 K (kcal/mol): -1706.8514628871