Molecule SMILES: OC1C2CCN2C1C#N
Rotational constants A, B, C (GHz): 2.51696, 1.6512, 1.3455
Dipole moment mu (Debye): 3.1138
Isotropic polarizability alpha (Bohr^3): 71.71
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0007
HOMO-LUMO gap (Hartree): 0.2327
Electronic spatial extent r2 (Bohr^2): 997.0876
Zero-point vibrational energy (Hartree): 0.136825
Internal energy at 0 K (Hartree): -417.96476
Internal energy at 298.15 K (Hartree): -417.956694
Enthalpy at 298.15 K (Hartree): -417.95575
Free energy at 298.15 K (Hartree): -417.998115
Heat capacity at 298.15 K (cal/mol K): 30.05
Atomization energy at 0 K (kcal/mol): -1662.6748292871
Atomization energy at 298.15 K (kcal/mol): -1672.7225033951
Atomization enthalpy at 298.15 K (kcal/mol): -1682.205419403
Atomization free energy at 298.15 K (kcal/mol): -1547.1052417391