Molecule SMILES: CC(=N)OC1=CN=CN1
Rotational constants A, B, C (GHz): 4.97497, 1.04586, 0.86884
Dipole moment mu (Debye): 5.0663
Isotropic polarizability alpha (Bohr^3): 74.47
HOMO energy (Hartree): -0.2051
LUMO energy (Hartree): -0.0014
HOMO-LUMO gap (Hartree): 0.2037
Electronic spatial extent r2 (Bohr^2): 1284.2546
Zero-point vibrational energy (Hartree): 0.125596
Internal energy at 0 K (Hartree): -434.109989
Internal energy at 298.15 K (Hartree): -434.101876
Enthalpy at 298.15 K (Hartree): -434.100932
Free energy at 298.15 K (Hartree): -434.143469
Heat capacity at 298.15 K (cal/mol K): 29.608
Atomization energy at 0 K (kcal/mol): -1605.203162504
Atomization energy at 298.15 K (kcal/mol): -1614.332163436
Atomization enthalpy at 298.15 K (kcal/mol): -1623.222083439
Atomization free energy at 298.15 K (kcal/mol): -1496.089387548