Molecule SMILES: c1c[nH]ccc1=NO
Rotational constants A, B, C (GHz): 5.1426, 1.57018, 1.2029
Dipole moment mu (Debye): 4.0801
Isotropic polarizability alpha (Bohr^3): 72.24
HOMO energy (Hartree): -0.1707
LUMO energy (Hartree): 0.0003
HOMO-LUMO gap (Hartree): 0.1711
Electronic spatial extent r2 (Bohr^2): 930.9477
Zero-point vibrational energy (Hartree): 0.109378
Internal energy at 0 K (Hartree): -378.713196
Internal energy at 298.15 K (Hartree): -378.706283
Enthalpy at 298.15 K (Hartree): -378.705338
Free energy at 298.15 K (Hartree): -378.744036
Heat capacity at 298.15 K (cal/mol K): 26.577
Atomization energy at 0 K (kcal/mol): -1409.006826073
Atomization energy at 298.15 K (kcal/mol): -1417.111732317
Atomization enthalpy at 298.15 K (kcal/mol): -1424.81566031
Atomization free energy at 298.15 K (kcal/mol): -1314.357133567