Molecule SMILES: C1C2NC11CN=COC21
Rotational constants A, B, C (GHz): 3.28283, 1.81078, 1.45751
Dipole moment mu (Debye): 1.3124
Isotropic polarizability alpha (Bohr^3): 72.21
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2642
Electronic spatial extent r2 (Bohr^2): 904.4537
Zero-point vibrational energy (Hartree): 0.139528
Internal energy at 0 K (Hartree): -417.934357
Internal energy at 298.15 K (Hartree): -417.928009
Enthalpy at 298.15 K (Hartree): -417.927064
Free energy at 298.15 K (Hartree): -417.964848
Heat capacity at 298.15 K (cal/mol K): 26.333
Atomization energy at 0 K (kcal/mol): -1643.59667316
Atomization energy at 298.15 K (kcal/mol): -1654.72240773
Atomization enthalpy at 298.15 K (kcal/mol): -1664.204696229
Atomization free energy at 298.15 K (kcal/mol): -1526.229899836