Molecule SMILES: CNc1cn[nH]c1O
Rotational constants A, B, C (GHz): 3.33397, 1.85822, 1.27197
Dipole moment mu (Debye): 2.2552
Isotropic polarizability alpha (Bohr^3): 63.11
HOMO energy (Hartree): -0.2106
LUMO energy (Hartree): 0.0401
HOMO-LUMO gap (Hartree): 0.2507
Electronic spatial extent r2 (Bohr^2): 932.0075
Zero-point vibrational energy (Hartree): 0.121036
Internal energy at 0 K (Hartree): -395.982407
Internal energy at 298.15 K (Hartree): -395.974846
Enthalpy at 298.15 K (Hartree): -395.973902
Free energy at 298.15 K (Hartree): -396.014484
Heat capacity at 298.15 K (cal/mol K): 27.693
Atomization energy at 0 K (kcal/mol): -1428.9923602141
Atomization energy at 298.15 K (kcal/mol): -1437.578565861
Atomization enthalpy at 298.15 K (kcal/mol): -1445.876117368
Atomization free energy at 298.15 K (kcal/mol): -1328.125308536