Molecule SMILES: CN1C2C3CC3C12C#N
Rotational constants A, B, C (GHz): 2.67308, 1.54084, 1.20877
Dipole moment mu (Debye): 4.9289
Isotropic polarizability alpha (Bohr^3): 78.09
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.002
HOMO-LUMO gap (Hartree): 0.2402
Electronic spatial extent r2 (Bohr^2): 1061.0014
Zero-point vibrational energy (Hartree): 0.135534
Internal energy at 0 K (Hartree): -380.782071
Internal energy at 298.15 K (Hartree): -380.77409
Enthalpy at 298.15 K (Hartree): -380.773146
Free energy at 298.15 K (Hartree): -380.814388
Heat capacity at 298.15 K (cal/mol K): 30.764
Atomization energy at 0 K (kcal/mol): -1684.711690349
Atomization energy at 298.15 K (kcal/mol): -1694.8133302311
Atomization enthalpy at 298.15 K (kcal/mol): -1704.296246239
Atomization free energy at 298.15 K (kcal/mol): -1568.746772131