Molecule SMILES: OC1(CCN2CC12)C#N
Rotational constants A, B, C (GHz): 2.72534, 1.47324, 1.32009
Dipole moment mu (Debye): 3.5974
Isotropic polarizability alpha (Bohr^3): 71.46
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0043
HOMO-LUMO gap (Hartree): 0.2548
Electronic spatial extent r2 (Bohr^2): 1023.8131
Zero-point vibrational energy (Hartree): 0.136834
Internal energy at 0 K (Hartree): -417.992679
Internal energy at 298.15 K (Hartree): -417.984714
Enthalpy at 298.15 K (Hartree): -417.98377
Free energy at 298.15 K (Hartree): -418.025013
Heat capacity at 298.15 K (cal/mol K): 30.749
Atomization energy at 0 K (kcal/mol): -1680.1942530581
Atomization energy at 298.15 K (kcal/mol): -1690.3053055751
Atomization enthalpy at 298.15 K (kcal/mol): -1699.788221583
Atomization free energy at 298.15 K (kcal/mol): -1563.983978821