Molecule SMILES: C1CNc2c1onc2O
Rotational constants A, B, C (GHz): 3.26919, 1.55539, 1.07313
Dipole moment mu (Debye): 2.713
Isotropic polarizability alpha (Bohr^3): 67.79
HOMO energy (Hartree): -0.2018
LUMO energy (Hartree): 0.0035
HOMO-LUMO gap (Hartree): 0.2053
Electronic spatial extent r2 (Bohr^2): 1052.615
Zero-point vibrational energy (Hartree): 0.115531
Internal energy at 0 K (Hartree): -453.922272
Internal energy at 298.15 K (Hartree): -453.915258
Enthalpy at 298.15 K (Hartree): -453.914314
Free energy at 298.15 K (Hartree): -453.953733
Heat capacity at 298.15 K (cal/mol K): 27.147
Atomization energy at 0 K (kcal/mol): -1499.6799940461
Atomization energy at 298.15 K (kcal/mol): -1508.610074625
Atomization enthalpy at 298.15 K (kcal/mol): -1516.906998623
Atomization free energy at 298.15 K (kcal/mol): -1396.036842552