Molecule SMILES: C1CC(C1)NC(=N)C#N
Rotational constants A, B, C (GHz): 4.42518, 0.79385, 0.74094
Dipole moment mu (Debye): 3.2721
Isotropic polarizability alpha (Bohr^3): 81.67
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0404
HOMO-LUMO gap (Hartree): 0.2053
Electronic spatial extent r2 (Bohr^2): 1540.653
Zero-point vibrational energy (Hartree): 0.148526
Internal energy at 0 K (Hartree): -398.134076
Internal energy at 298.15 K (Hartree): -398.125019
Enthalpy at 298.15 K (Hartree): -398.124075
Free energy at 298.15 K (Hartree): -398.169434
Heat capacity at 298.15 K (cal/mol K): 32.61
Atomization energy at 0 K (kcal/mol): -1756.651204636
Atomization energy at 298.15 K (kcal/mol): -1766.965570069
Atomization enthalpy at 298.15 K (kcal/mol): -1777.041482082
Atomization free energy at 298.15 K (kcal/mol): -1635.600953482