Molecule SMILES: CN1C=NC(C)(C)C1=N
Rotational constants A, B, C (GHz): 2.5977, 1.51336, 1.21435
Dipole moment mu (Debye): 3.4413
Isotropic polarizability alpha (Bohr^3): 82.19
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0005
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 1127.5781
Zero-point vibrational energy (Hartree): 0.170586
Internal energy at 0 K (Hartree): -399.365417
Internal energy at 298.15 K (Hartree): -399.355821
Enthalpy at 298.15 K (Hartree): -399.354877
Free energy at 298.15 K (Hartree): -399.399586
Heat capacity at 298.15 K (cal/mol K): 35.217
Atomization energy at 0 K (kcal/mol): -1901.477144291
Atomization energy at 298.15 K (kcal/mol): -1913.230387861
Atomization enthalpy at 298.15 K (kcal/mol): -1924.492291884
Atomization free energy at 298.15 K (kcal/mol): -1766.309823164