Molecule SMILES: c1[nH]c2c(n1)oc(n2)N
Rotational constants A, B, C (GHz): 5.46303, 1.36603, 1.09382
Dipole moment mu (Debye): 2.5864
Isotropic polarizability alpha (Bohr^3): 67.05
HOMO energy (Hartree): -0.1883
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2039
Electronic spatial extent r2 (Bohr^2): 1006.6522
Zero-point vibrational energy (Hartree): 0.093303
Internal energy at 0 K (Hartree): -448.965013
Internal energy at 298.15 K (Hartree): -448.958394
Enthalpy at 298.15 K (Hartree): -448.957449
Free energy at 298.15 K (Hartree): -448.9958
Heat capacity at 298.15 K (cal/mol K): 25.808
Atomization energy at 0 K (kcal/mol): -1365.96786629
Atomization energy at 298.15 K (kcal/mol): -1373.368079927
Atomization enthalpy at 298.15 K (kcal/mol): -1380.478384406
Atomization free energy at 298.15 K (kcal/mol): -1274.912545336