Molecule SMILES: Cc1cc([nH]c1N)C=O
Rotational constants A, B, C (GHz): 3.49491, 1.11153, 0.84863
Dipole moment mu (Debye): 4.6277
Isotropic polarizability alpha (Bohr^3): 86.37
HOMO energy (Hartree): -0.1907
LUMO energy (Hartree): -0.0271
HOMO-LUMO gap (Hartree): 0.1636
Electronic spatial extent r2 (Bohr^2): 1317.3664
Zero-point vibrational energy (Hartree): 0.136497
Internal energy at 0 K (Hartree): -418.071773
Internal energy at 298.15 K (Hartree): -418.062764
Enthalpy at 298.15 K (Hartree): -418.06182
Free energy at 298.15 K (Hartree): -418.105574
Heat capacity at 298.15 K (cal/mol K): 32.903
Atomization energy at 0 K (kcal/mol): -1729.826449904
Atomization energy at 298.15 K (kcal/mol): -1739.2823830251
Atomization enthalpy at 298.15 K (kcal/mol): -1748.765299033
Atomization free energy at 298.15 K (kcal/mol): -1614.53673137