Molecule SMILES: NC1(CC1C1CO1)C#N
Rotational constants A, B, C (GHz): 3.30066, 0.94956, 0.92089
Dipole moment mu (Debye): 2.6701
Isotropic polarizability alpha (Bohr^3): 74.55
HOMO energy (Hartree): -0.2666
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.2883
Electronic spatial extent r2 (Bohr^2): 1320.1247
Zero-point vibrational energy (Hartree): 0.135715
Internal energy at 0 K (Hartree): -417.973864
Internal energy at 298.15 K (Hartree): -417.965051
Enthalpy at 298.15 K (Hartree): -417.964107
Free energy at 298.15 K (Hartree): -418.007889
Heat capacity at 298.15 K (cal/mol K): 32.352
Atomization energy at 0 K (kcal/mol): -1668.387671223
Atomization energy at 298.15 K (kcal/mol): -1677.9665961081
Atomization enthalpy at 298.15 K (kcal/mol): -1687.449512116
Atomization free energy at 298.15 K (kcal/mol): -1553.238514705