Molecule SMILES: CN1C2C3CC1C23C#N
Rotational constants A, B, C (GHz): 3.87897, 1.25958, 1.15835
Dipole moment mu (Debye): 4.8234
Isotropic polarizability alpha (Bohr^3): 79.15
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2459
Electronic spatial extent r2 (Bohr^2): 1093.5025
Zero-point vibrational energy (Hartree): 0.137078
Internal energy at 0 K (Hartree): -380.814599
Internal energy at 298.15 K (Hartree): -380.807076
Enthalpy at 298.15 K (Hartree): -380.806132
Free energy at 298.15 K (Hartree): -380.846521
Heat capacity at 298.15 K (cal/mol K): 29.2
Atomization energy at 0 K (kcal/mol): -1705.123303101
Atomization energy at 298.15 K (kcal/mol): -1715.5123421051
Atomization enthalpy at 298.15 K (kcal/mol): -1724.995258113
Atomization free energy at 298.15 K (kcal/mol): -1588.910518828