Molecule SMILES: OC1C2CNC2C1C#N
Rotational constants A, B, C (GHz): 2.82446, 1.49113, 1.30232
Dipole moment mu (Debye): 5.3367
Isotropic polarizability alpha (Bohr^3): 72.13
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2748
Electronic spatial extent r2 (Bohr^2): 1016.6912
Zero-point vibrational energy (Hartree): 0.137837
Internal energy at 0 K (Hartree): -417.973732
Internal energy at 298.15 K (Hartree): -417.966026
Enthalpy at 298.15 K (Hartree): -417.965082
Free energy at 298.15 K (Hartree): -418.006086
Heat capacity at 298.15 K (cal/mol K): 29.716
Atomization energy at 0 K (kcal/mol): -1668.304840035
Atomization energy at 298.15 K (kcal/mol): -1678.5784173831
Atomization enthalpy at 298.15 K (kcal/mol): -1688.061333391
Atomization free energy at 298.15 K (kcal/mol): -1552.107115978