Molecule SMILES: O=C1CN2CC12CC#N
Rotational constants A, B, C (GHz): 3.07554, 1.23629, 1.00448
Dipole moment mu (Debye): 3.8808
Isotropic polarizability alpha (Bohr^3): 70.43
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): -0.0399
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 1152.7152
Zero-point vibrational energy (Hartree): 0.112089
Internal energy at 0 K (Hartree): -416.790614
Internal energy at 298.15 K (Hartree): -416.782581
Enthalpy at 298.15 K (Hartree): -416.781637
Free energy at 298.15 K (Hartree): -416.824532
Heat capacity at 298.15 K (cal/mol K): 29.031
Atomization energy at 0 K (kcal/mol): -1553.739266887
Atomization energy at 298.15 K (kcal/mol): -1562.0305433041
Atomization enthalpy at 298.15 K (kcal/mol): -1570.327467302
Atomization free energy at 298.15 K (kcal/mol): -1451.893928678