Molecule SMILES: O=CC1CC2(NC12)C#N
Rotational constants A, B, C (GHz): 5.86827, 0.89557, 0.84376
Dipole moment mu (Debye): 1.0645
Isotropic polarizability alpha (Bohr^3): 73.03
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0435
HOMO-LUMO gap (Hartree): 0.207
Electronic spatial extent r2 (Bohr^2): 1296.546
Zero-point vibrational energy (Hartree): 0.112402
Internal energy at 0 K (Hartree): -416.778584
Internal energy at 298.15 K (Hartree): -416.770568
Enthalpy at 298.15 K (Hartree): -416.769624
Free energy at 298.15 K (Hartree): -416.811819
Heat capacity at 298.15 K (cal/mol K): 29.023
Atomization energy at 0 K (kcal/mol): -1546.1903336171
Atomization energy at 298.15 K (kcal/mol): -1554.492277687
Atomization enthalpy at 298.15 K (kcal/mol): -1562.789201685
Atomization free energy at 298.15 K (kcal/mol): -1443.9164067611