Molecule SMILES: Cn1ccc(c1)N(=O)=O
Rotational constants A, B, C (GHz): 4.38773, 1.09108, 0.87872
Dipole moment mu (Debye): 6.7781
Isotropic polarizability alpha (Bohr^3): 74.19
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0597
HOMO-LUMO gap (Hartree): 0.181
Electronic spatial extent r2 (Bohr^2): 1247.949
Zero-point vibrational energy (Hartree): 0.113182
Internal energy at 0 K (Hartree): -453.904435
Internal energy at 298.15 K (Hartree): -453.896439
Enthalpy at 298.15 K (Hartree): -453.895495
Free energy at 298.15 K (Hartree): -453.938008
Heat capacity at 298.15 K (cal/mol K): 28.452
Atomization energy at 0 K (kcal/mol): -1488.487116013
Atomization energy at 298.15 K (kcal/mol): -1496.800982754
Atomization enthalpy at 298.15 K (kcal/mol): -1505.097906752
Atomization free energy at 298.15 K (kcal/mol): -1386.1692635271