Molecule SMILES: NC1CCC1(O)C#N
Rotational constants A, B, C (GHz): 3.01539, 1.70694, 1.50838
Dipole moment mu (Debye): 2.8935
Isotropic polarizability alpha (Bohr^3): 65.95
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 906.5949
Zero-point vibrational energy (Hartree): 0.130652
Internal energy at 0 K (Hartree): -379.915896
Internal energy at 298.15 K (Hartree): -379.907779
Enthalpy at 298.15 K (Hartree): -379.906835
Free energy at 298.15 K (Hartree): -379.948058
Heat capacity at 298.15 K (cal/mol K): 30.395
Atomization energy at 0 K (kcal/mol): -1535.860280459
Atomization energy at 298.15 K (kcal/mol): -1544.986771355
Atomization enthalpy at 298.15 K (kcal/mol): -1553.877318867
Atomization free energy at 298.15 K (kcal/mol): -1428.669193079