Molecule SMILES: C1C=CC=CC(=O)N1
Rotational constants A, B, C (GHz): 3.6575, 2.01562, 1.3929
Dipole moment mu (Debye): 4.0171
Isotropic polarizability alpha (Bohr^3): 70.45
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): -0.0541
HOMO-LUMO gap (Hartree): 0.1802
Electronic spatial extent r2 (Bohr^2): 860.3562
Zero-point vibrational energy (Hartree): 0.121509
Internal energy at 0 K (Hartree): -362.703453
Internal energy at 298.15 K (Hartree): -362.69668
Enthalpy at 298.15 K (Hartree): -362.695735
Free energy at 298.15 K (Hartree): -362.734428
Heat capacity at 298.15 K (cal/mol K): 25.891
Atomization energy at 0 K (kcal/mol): -1551.49717723
Atomization energy at 298.15 K (kcal/mol): -1560.579114987
Atomization enthalpy at 298.15 K (kcal/mol): -1568.876038985
Atomization free energy at 298.15 K (kcal/mol): -1450.554824472