Molecule SMILES: CC1(CN1)C1=CNC=N1
Rotational constants A, B, C (GHz): 3.63327, 1.24378, 1.0436
Dipole moment mu (Debye): 1.9573
Isotropic polarizability alpha (Bohr^3): 78.11
HOMO energy (Hartree): -0.211
LUMO energy (Hartree): 0.035
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 1168.7421
Zero-point vibrational energy (Hartree): 0.149843
Internal energy at 0 K (Hartree): -398.145766
Internal energy at 298.15 K (Hartree): -398.137706
Enthalpy at 298.15 K (Hartree): -398.136762
Free energy at 298.15 K (Hartree): -398.178648
Heat capacity at 298.15 K (cal/mol K): 30.891
Atomization energy at 0 K (kcal/mol): -1763.986784846
Atomization energy at 298.15 K (kcal/mol): -1774.926776752
Atomization enthalpy at 298.15 K (kcal/mol): -1785.002688765
Atomization free energy at 298.15 K (kcal/mol): -1641.3828214081