Molecule SMILES: CC1N2C3CC3C12C#N
Rotational constants A, B, C (GHz): 2.71709, 1.53255, 1.19395
Dipole moment mu (Debye): 4.8002
Isotropic polarizability alpha (Bohr^3): 77.56
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.0063
HOMO-LUMO gap (Hartree): 0.2353
Electronic spatial extent r2 (Bohr^2): 1065.7392
Zero-point vibrational energy (Hartree): 0.13591
Internal energy at 0 K (Hartree): -380.785931
Internal energy at 298.15 K (Hartree): -380.77798
Enthalpy at 298.15 K (Hartree): -380.777036
Free energy at 298.15 K (Hartree): -380.818295
Heat capacity at 298.15 K (cal/mol K): 30.624
Atomization energy at 0 K (kcal/mol): -1687.133875089
Atomization energy at 298.15 K (kcal/mol): -1697.2543402411
Atomization enthalpy at 298.15 K (kcal/mol): -1706.737256249
Atomization free energy at 298.15 K (kcal/mol): -1571.198449794