Molecule SMILES: C1C23COC=NC12CN3
Rotational constants A, B, C (GHz): 3.06143, 1.81536, 1.49632
Dipole moment mu (Debye): 1.9257
Isotropic polarizability alpha (Bohr^3): 71.99
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.2382
Electronic spatial extent r2 (Bohr^2): 910.3826
Zero-point vibrational energy (Hartree): 0.13899
Internal energy at 0 K (Hartree): -417.961201
Internal energy at 298.15 K (Hartree): -417.95434
Enthalpy at 298.15 K (Hartree): -417.953396
Free energy at 298.15 K (Hartree): -417.992435
Heat capacity at 298.15 K (cal/mol K): 27.481
Atomization energy at 0 K (kcal/mol): -1660.4415247561
Atomization energy at 298.15 K (kcal/mol): -1671.245347209
Atomization enthalpy at 298.15 K (kcal/mol): -1680.728263217
Atomization free energy at 298.15 K (kcal/mol): -1543.540990619