Molecule SMILES: NC1(CC1C1CC1)C#N
Rotational constants A, B, C (GHz): 3.15619, 0.95914, 0.93428
Dipole moment mu (Debye): 3.3605
Isotropic polarizability alpha (Bohr^3): 82.11
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.2923
Electronic spatial extent r2 (Bohr^2): 1357.8593
Zero-point vibrational energy (Hartree): 0.159674
Internal energy at 0 K (Hartree): -382.053091
Internal energy at 298.15 K (Hartree): -382.044017
Enthalpy at 298.15 K (Hartree): -382.043073
Free energy at 298.15 K (Hartree): -382.087235
Heat capacity at 298.15 K (cal/mol K): 34.122
Atomization energy at 0 K (kcal/mol): -1854.436559615
Atomization energy at 298.15 K (kcal/mol): -1865.6294376481
Atomization enthalpy at 298.15 K (kcal/mol): -1876.298345666
Atomization free energy at 298.15 K (kcal/mol): -1726.2471385681