Molecule SMILES: Cc1cc([nH]n1)NC=O
Rotational constants A, B, C (GHz): 3.86237, 1.05122, 0.83058
Dipole moment mu (Debye): 3.8363
Isotropic polarizability alpha (Bohr^3): 75.63
HOMO energy (Hartree): -0.2191
LUMO energy (Hartree): -0.0074
HOMO-LUMO gap (Hartree): 0.2117
Electronic spatial extent r2 (Bohr^2): 1327.4121
Zero-point vibrational energy (Hartree): 0.12524
Internal energy at 0 K (Hartree): -434.116594
Internal energy at 298.15 K (Hartree): -434.107914
Enthalpy at 298.15 K (Hartree): -434.106969
Free energy at 298.15 K (Hartree): -434.15062
Heat capacity at 298.15 K (cal/mol K): 30.948
Atomization energy at 0 K (kcal/mol): -1609.347859449
Atomization energy at 298.15 K (kcal/mol): -1618.121062778
Atomization enthalpy at 298.15 K (kcal/mol): -1627.010355272
Atomization free energy at 298.15 K (kcal/mol): -1500.576704407