Molecule SMILES: CNc1cc(no1)O
Rotational constants A, B, C (GHz): 7.22608, 1.27921, 1.09778
Dipole moment mu (Debye): 3.0386
Isotropic polarizability alpha (Bohr^3): 61.88
HOMO energy (Hartree): -0.2063
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2347
Electronic spatial extent r2 (Bohr^2): 1026.3214
Zero-point vibrational energy (Hartree): 0.107696
Internal energy at 0 K (Hartree): -415.852228
Internal energy at 298.15 K (Hartree): -415.844682
Enthalpy at 298.15 K (Hartree): -415.843738
Free energy at 298.15 K (Hartree): -415.884153
Heat capacity at 298.15 K (cal/mol K): 27.404
Atomization energy at 0 K (kcal/mol): -1359.5748045981
Atomization energy at 298.15 K (kcal/mol): -1367.281870136
Atomization enthalpy at 298.15 K (kcal/mol): -1374.986425638
Atomization free energy at 298.15 K (kcal/mol): -1265.3499356851