Molecule SMILES: O=C1CC2C(NC12)C#N
Rotational constants A, B, C (GHz): 5.3154, 1.01578, 0.93807
Dipole moment mu (Debye): 1.4644
Isotropic polarizability alpha (Bohr^3): 70.4
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0432
HOMO-LUMO gap (Hartree): 0.2028
Electronic spatial extent r2 (Bohr^2): 1190.1883
Zero-point vibrational energy (Hartree): 0.112973
Internal energy at 0 K (Hartree): -416.788429
Internal energy at 298.15 K (Hartree): -416.780774
Enthalpy at 298.15 K (Hartree): -416.77983
Free energy at 298.15 K (Hartree): -416.821061
Heat capacity at 298.15 K (cal/mol K): 28.391
Atomization energy at 0 K (kcal/mol): -1552.368159722
Atomization energy at 298.15 K (kcal/mol): -1560.8966345411
Atomization enthalpy at 298.15 K (kcal/mol): -1569.193558539
Atomization free energy at 298.15 K (kcal/mol): -1449.7158449391