Molecule SMILES: c1c(=NO)cn[nH]c1O
Rotational constants A, B, C (GHz): 3.9257, 1.13494, 0.8816
Dipole moment mu (Debye): 3.1281
Isotropic polarizability alpha (Bohr^3): 74.36
HOMO energy (Hartree): -0.1871
LUMO energy (Hartree): -0.0321
HOMO-LUMO gap (Hartree): 0.155
Electronic spatial extent r2 (Bohr^2): 1209.2507
Zero-point vibrational energy (Hartree): 0.101303
Internal energy at 0 K (Hartree): -469.960044
Internal energy at 298.15 K (Hartree): -469.951994
Enthalpy at 298.15 K (Hartree): -469.95105
Free energy at 298.15 K (Hartree): -469.992445
Heat capacity at 298.15 K (cal/mol K): 30.285
Atomization energy at 0 K (kcal/mol): -1374.77809265
Atomization energy at 298.15 K (kcal/mol): -1382.168893652
Atomization enthalpy at 298.15 K (kcal/mol): -1389.872821645
Atomization free energy at 298.15 K (kcal/mol): -1278.102173583