Molecule SMILES: OC1C(NC11CC1)C#N
Rotational constants A, B, C (GHz): 3.15083, 1.16506, 0.96429
Dipole moment mu (Debye): 2.9849
Isotropic polarizability alpha (Bohr^3): 74.68
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2453
Electronic spatial extent r2 (Bohr^2): 1218.9839
Zero-point vibrational energy (Hartree): 0.135647
Internal energy at 0 K (Hartree): -417.971907
Internal energy at 298.15 K (Hartree): -417.9633
Enthalpy at 298.15 K (Hartree): -417.962355
Free energy at 298.15 K (Hartree): -418.005635
Heat capacity at 298.15 K (cal/mol K): 32.081
Atomization energy at 0 K (kcal/mol): -1667.15963611
Atomization energy at 298.15 K (kcal/mol): -1676.867827849
Atomization enthalpy at 298.15 K (kcal/mol): -1686.350116348
Atomization free energy at 298.15 K (kcal/mol): -1551.824109419