Molecule SMILES: CC1NC2(CCC12)C#N
Rotational constants A, B, C (GHz): 2.84672, 1.36499, 1.09019
Dipole moment mu (Debye): 3.5917
Isotropic polarizability alpha (Bohr^3): 80.76
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.2567
Electronic spatial extent r2 (Bohr^2): 1159.3425
Zero-point vibrational energy (Hartree): 0.160308
Internal energy at 0 K (Hartree): -382.053443
Internal energy at 298.15 K (Hartree): -382.045059
Enthalpy at 298.15 K (Hartree): -382.044115
Free energy at 298.15 K (Hartree): -382.086354
Heat capacity at 298.15 K (cal/mol K): 32.236
Atomization energy at 0 K (kcal/mol): -1854.657442783
Atomization energy at 298.15 K (kcal/mol): -1866.283302026
Atomization enthalpy at 298.15 K (kcal/mol): -1876.952210044
Atomization free energy at 298.15 K (kcal/mol): -1725.694303139