Molecule SMILES: CCC1CC2(NC12)C#N
Rotational constants A, B, C (GHz): 4.88587, 0.89574, 0.82694
Dipole moment mu (Debye): 3.6562
Isotropic polarizability alpha (Bohr^3): 82.49
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 1417.5781
Zero-point vibrational energy (Hartree): 0.159826
Internal energy at 0 K (Hartree): -382.047297
Internal energy at 298.15 K (Hartree): -382.038561
Enthalpy at 298.15 K (Hartree): -382.037617
Free energy at 298.15 K (Hartree): -382.080865
Heat capacity at 298.15 K (cal/mol K): 32.712
Atomization energy at 0 K (kcal/mol): -1850.800772469
Atomization energy at 298.15 K (kcal/mol): -1862.2057485441
Atomization enthalpy at 298.15 K (kcal/mol): -1872.874656562
Atomization free energy at 298.15 K (kcal/mol): -1722.2499062381