Molecule SMILES: CC1(C#N)C2CC3C2N13
Rotational constants A, B, C (GHz): 3.27217, 1.5704, 1.35839
Dipole moment mu (Debye): 4.6753
Isotropic polarizability alpha (Bohr^3): 75.39
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.2846
Electronic spatial extent r2 (Bohr^2): 976.0469
Zero-point vibrational energy (Hartree): 0.136532
Internal energy at 0 K (Hartree): -380.815391
Internal energy at 298.15 K (Hartree): -380.807892
Enthalpy at 298.15 K (Hartree): -380.806948
Free energy at 298.15 K (Hartree): -380.84707
Heat capacity at 298.15 K (cal/mol K): 29.442
Atomization energy at 0 K (kcal/mol): -1705.620290229
Atomization energy at 298.15 K (kcal/mol): -1716.024389449
Atomization enthalpy at 298.15 K (kcal/mol): -1725.507305457
Atomization free energy at 298.15 K (kcal/mol): -1589.255021269