Molecule SMILES: C(c1nc([nH]n1)N)O
Rotational constants A, B, C (GHz): 4.90137, 1.44211, 1.14797
Dipole moment mu (Debye): 4.9652
Isotropic polarizability alpha (Bohr^3): 59.45
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.2531
Electronic spatial extent r2 (Bohr^2): 984.2676
Zero-point vibrational energy (Hartree): 0.109512
Internal energy at 0 K (Hartree): -412.061871
Internal energy at 298.15 K (Hartree): -412.054295
Enthalpy at 298.15 K (Hartree): -412.053351
Free energy at 298.15 K (Hartree): -412.094065
Heat capacity at 298.15 K (cal/mol K): 27.434
Atomization energy at 0 K (kcal/mol): -1330.252564046
Atomization energy at 298.15 K (kcal/mol): -1337.940176805
Atomization enthalpy at 298.15 K (kcal/mol): -1345.644732307
Atomization free energy at 298.15 K (kcal/mol): -1235.836304888