Molecule SMILES: C1CNc2c1onn2
Rotational constants A, B, C (GHz): 4.89564, 2.1174, 1.5153
Dipole moment mu (Debye): 4.7871
Isotropic polarizability alpha (Bohr^3): 60.25
HOMO energy (Hartree): -0.2135
LUMO energy (Hartree): -0.037
HOMO-LUMO gap (Hartree): 0.1765
Electronic spatial extent r2 (Bohr^2): 768.5863
Zero-point vibrational energy (Hartree): 0.097957
Internal energy at 0 K (Hartree): -394.740159
Internal energy at 298.15 K (Hartree): -394.73418
Enthalpy at 298.15 K (Hartree): -394.733235
Free energy at 298.15 K (Hartree): -394.770258
Heat capacity at 298.15 K (cal/mol K): 22.624
Atomization energy at 0 K (kcal/mol): -1277.322179896
Atomization energy at 298.15 K (kcal/mol): -1285.123999293
Atomization enthalpy at 298.15 K (kcal/mol): -1292.234931281
Atomization free energy at 298.15 K (kcal/mol): -1188.5848771881