Molecule SMILES: CNc1cncoc1=O
Rotational constants A, B, C (GHz): 2.80768, 1.52538, 0.99513
Dipole moment mu (Debye): 2.6581
Isotropic polarizability alpha (Bohr^3): 74.24
HOMO energy (Hartree): -0.2098
LUMO energy (Hartree): -0.0443
HOMO-LUMO gap (Hartree): 0.1655
Electronic spatial extent r2 (Bohr^2): 1126.0029
Zero-point vibrational energy (Hartree): 0.113593
Internal energy at 0 K (Hartree): -454.001446
Internal energy at 298.15 K (Hartree): -453.993362
Enthalpy at 298.15 K (Hartree): -453.992418
Free energy at 298.15 K (Hartree): -454.034508
Heat capacity at 298.15 K (cal/mol K): 29.205
Atomization energy at 0 K (kcal/mol): -1549.362391612
Atomization energy at 298.15 K (kcal/mol): -1557.621037561
Atomization enthalpy at 298.15 K (kcal/mol): -1565.917961559
Atomization free energy at 298.15 K (kcal/mol): -1446.723882027