Molecule SMILES: CC1NCC1(O)C#N
Rotational constants A, B, C (GHz): 3.04443, 1.69111, 1.51929
Dipole moment mu (Debye): 2.5459
Isotropic polarizability alpha (Bohr^3): 65.62
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2552
Electronic spatial extent r2 (Bohr^2): 910.75
Zero-point vibrational energy (Hartree): 0.12978
Internal energy at 0 K (Hartree): -379.906384
Internal energy at 298.15 K (Hartree): -379.898111
Enthalpy at 298.15 K (Hartree): -379.897166
Free energy at 298.15 K (Hartree): -379.938832
Heat capacity at 298.15 K (cal/mol K): 30.24
Atomization energy at 0 K (kcal/mol): -1529.891414851
Atomization energy at 298.15 K (kcal/mol): -1538.920014343
Atomization enthalpy at 298.15 K (kcal/mol): -1547.809934346
Atomization free energy at 298.15 K (kcal/mol): -1422.879795045