Molecule SMILES: CCC1C2CC(C#N)N12
Rotational constants A, B, C (GHz): 2.26738, 1.45174, 1.07278
Dipole moment mu (Debye): 3.912
Isotropic polarizability alpha (Bohr^3): 79.37
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2589
Electronic spatial extent r2 (Bohr^2): 1188.2026
Zero-point vibrational energy (Hartree): 0.159778
Internal energy at 0 K (Hartree): -382.036857
Internal energy at 298.15 K (Hartree): -382.028181
Enthalpy at 298.15 K (Hartree): -382.027237
Free energy at 298.15 K (Hartree): -382.070501
Heat capacity at 298.15 K (cal/mol K): 32.325
Atomization energy at 0 K (kcal/mol): -1844.2495785091
Atomization energy at 298.15 K (kcal/mol): -1855.6922051241
Atomization enthalpy at 298.15 K (kcal/mol): -1866.361113142
Atomization free energy at 298.15 K (kcal/mol): -1715.7464029621