Molecule SMILES: c1c(c[nH]c1N)O
Rotational constants A, B, C (GHz): 7.16586, 1.99277, 1.56923
Dipole moment mu (Debye): 2.2284
Isotropic polarizability alpha (Bohr^3): 56.13
HOMO energy (Hartree): -0.174
LUMO energy (Hartree): 0.0553
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 735.898
Zero-point vibrational energy (Hartree): 0.102905
Internal energy at 0 K (Hartree): -340.65658
Internal energy at 298.15 K (Hartree): -340.649529
Enthalpy at 298.15 K (Hartree): -340.648585
Free energy at 298.15 K (Hartree): -340.687437
Heat capacity at 298.15 K (cal/mol K): 25.73
Atomization energy at 0 K (kcal/mol): -1277.327827477
Atomization energy at 298.15 K (kcal/mol): -1284.456957226
Atomization enthalpy at 298.15 K (kcal/mol): -1291.569144232
Atomization free energy at 298.15 K (kcal/mol): -1191.815921029