Molecule SMILES: OC(C=O)C1=CC=CN1
Rotational constants A, B, C (GHz): 3.72626, 1.07804, 0.9956
Dipole moment mu (Debye): 0.6045
Isotropic polarizability alpha (Bohr^3): 73.6
HOMO energy (Hartree): -0.2083
LUMO energy (Hartree): -0.0402
HOMO-LUMO gap (Hartree): 0.1681
Electronic spatial extent r2 (Bohr^2): 1202.7674
Zero-point vibrational energy (Hartree): 0.124906
Internal energy at 0 K (Hartree): -437.927459
Internal energy at 298.15 K (Hartree): -437.919387
Enthalpy at 298.15 K (Hartree): -437.918442
Free energy at 298.15 K (Hartree): -437.961003
Heat capacity at 298.15 K (cal/mol K): 29.934
Atomization energy at 0 K (kcal/mol): -1651.5390545731
Atomization energy at 298.15 K (kcal/mol): -1660.694410883
Atomization enthalpy at 298.15 K (kcal/mol): -1669.583703377
Atomization free energy at 298.15 K (kcal/mol): -1542.825630359