Molecule SMILES: O=C1C2CCN2C1C#N
Rotational constants A, B, C (GHz): 2.35666, 1.73288, 1.22042
Dipole moment mu (Debye): 3.8728
Isotropic polarizability alpha (Bohr^3): 69.89
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): -0.0574
HOMO-LUMO gap (Hartree): 0.1988
Electronic spatial extent r2 (Bohr^2): 1011.3238
Zero-point vibrational energy (Hartree): 0.112844
Internal energy at 0 K (Hartree): -416.781522
Internal energy at 298.15 K (Hartree): -416.773878
Enthalpy at 298.15 K (Hartree): -416.772933
Free energy at 298.15 K (Hartree): -416.814411
Heat capacity at 298.15 K (cal/mol K): 27.936
Atomization energy at 0 K (kcal/mol): -1548.033955059
Atomization energy at 298.15 K (kcal/mol): -1556.5693324771
Atomization enthalpy at 298.15 K (kcal/mol): -1564.865628966
Atomization free energy at 298.15 K (kcal/mol): -1445.542910089