Molecule SMILES: c1c2c(oc(n2)N)on1
Rotational constants A, B, C (GHz): 5.54372, 1.34508, 1.08347
Dipole moment mu (Debye): 4.1015
Isotropic polarizability alpha (Bohr^3): 62.63
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): -0.0093
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 999.2254
Zero-point vibrational energy (Hartree): 0.079951
Internal energy at 0 K (Hartree): -468.79047
Internal energy at 298.15 K (Hartree): -468.784037
Enthalpy at 298.15 K (Hartree): -468.783093
Free energy at 298.15 K (Hartree): -468.821171
Heat capacity at 298.15 K (cal/mol K): 24.821
Atomization energy at 0 K (kcal/mol): -1268.711501398
Atomization energy at 298.15 K (kcal/mol): -1275.339878965
Atomization enthalpy at 298.15 K (kcal/mol): -1281.857814948
Atomization free energy at 298.15 K (kcal/mol): -1184.339778803