Molecule SMILES: COC=NC12CN(C1)C2
Rotational constants A, B, C (GHz): 5.19603, 0.78194, 0.76112
Dipole moment mu (Debye): 3.7065
Isotropic polarizability alpha (Bohr^3): 81.77
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0085
HOMO-LUMO gap (Hartree): 0.2399
Electronic spatial extent r2 (Bohr^2): 1553.5634
Zero-point vibrational energy (Hartree): 0.159119
Internal energy at 0 K (Hartree): -419.117755
Internal energy at 298.15 K (Hartree): -419.109021
Enthalpy at 298.15 K (Hartree): -419.108077
Free energy at 298.15 K (Hartree): -419.152539
Heat capacity at 298.15 K (cal/mol K): 31.55
Atomization energy at 0 K (kcal/mol): -1758.337948828
Atomization energy at 298.15 K (kcal/mol): -1769.743552412
Atomization enthalpy at 298.15 K (kcal/mol): -1780.41246043
Atomization free energy at 298.15 K (kcal/mol): -1630.294109869