Molecule SMILES: CC1(C)NC=NC1C#N
Rotational constants A, B, C (GHz): 2.30214, 1.62311, 1.22233
Dipole moment mu (Debye): 5.6766
Isotropic polarizability alpha (Bohr^3): 76.03
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0055
HOMO-LUMO gap (Hartree): 0.2493
Electronic spatial extent r2 (Bohr^2): 1072.696
Zero-point vibrational energy (Hartree): 0.148101
Internal energy at 0 K (Hartree): -398.160537
Internal energy at 298.15 K (Hartree): -398.151845
Enthalpy at 298.15 K (Hartree): -398.150901
Free energy at 298.15 K (Hartree): -398.193656
Heat capacity at 298.15 K (cal/mol K): 32.902
Atomization energy at 0 K (kcal/mol): -1773.255720285
Atomization energy at 298.15 K (kcal/mol): -1783.799126503
Atomization enthalpy at 298.15 K (kcal/mol): -1793.875038516
Atomization free energy at 298.15 K (kcal/mol): -1650.80047648