Molecule SMILES: CNc1cnn[nH]c1=O
Rotational constants A, B, C (GHz): 2.78826, 1.51514, 0.98779
Dipole moment mu (Debye): 3.4462
Isotropic polarizability alpha (Bohr^3): 74.98
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): -0.0482
HOMO-LUMO gap (Hartree): 0.1728
Electronic spatial extent r2 (Bohr^2): 1129.0164
Zero-point vibrational energy (Hartree): 0.114299
Internal energy at 0 K (Hartree): -450.138418
Internal energy at 298.15 K (Hartree): -450.130367
Enthalpy at 298.15 K (Hartree): -450.129423
Free energy at 298.15 K (Hartree): -450.171453
Heat capacity at 298.15 K (cal/mol K): 29.127
Atomization energy at 0 K (kcal/mol): -1474.438444521
Atomization energy at 298.15 K (kcal/mol): -1482.717170758
Atomization enthalpy at 298.15 K (kcal/mol): -1491.014094756
Atomization free energy at 298.15 K (kcal/mol): -1371.422802027