Molecule SMILES: OC(C#N)C1C2CCN12
Rotational constants A, B, C (GHz): 2.92797, 1.23945, 1.04228
Dipole moment mu (Debye): 3.8824
Isotropic polarizability alpha (Bohr^3): 72.02
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.252
Electronic spatial extent r2 (Bohr^2): 1166.9161
Zero-point vibrational energy (Hartree): 0.136224
Internal energy at 0 K (Hartree): -417.953599
Internal energy at 298.15 K (Hartree): -417.945202
Enthalpy at 298.15 K (Hartree): -417.944258
Free energy at 298.15 K (Hartree): -417.987374
Heat capacity at 298.15 K (cal/mol K): 30.988
Atomization energy at 0 K (kcal/mol): -1655.671201338
Atomization energy at 298.15 K (kcal/mol): -1665.511169967
Atomization enthalpy at 298.15 K (kcal/mol): -1674.994085975
Atomization free energy at 298.15 K (kcal/mol): -1540.36516757