Molecule SMILES: C1C2CN1C1=NOC=C21
Rotational constants A, B, C (GHz): 4.19912, 1.65059, 1.4259
Dipole moment mu (Debye): 4.7192
Isotropic polarizability alpha (Bohr^3): 70.2
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): -0.0021
HOMO-LUMO gap (Hartree): 0.2522
Electronic spatial extent r2 (Bohr^2): 889.1308
Zero-point vibrational energy (Hartree): 0.116357
Internal energy at 0 K (Hartree): -416.723484
Internal energy at 298.15 K (Hartree): -416.717762
Enthalpy at 298.15 K (Hartree): -416.716818
Free energy at 298.15 K (Hartree): -416.753439
Heat capacity at 298.15 K (cal/mol K): 23.923
Atomization energy at 0 K (kcal/mol): -1511.614587717
Atomization energy at 298.15 K (kcal/mol): -1521.356037433
Atomization enthalpy at 298.15 K (kcal/mol): -1529.652961431
Atomization free energy at 298.15 K (kcal/mol): -1407.282431341