Molecule SMILES: O=CC12CCN1C2C#N
Rotational constants A, B, C (GHz): 2.80179, 1.3935, 1.127
Dipole moment mu (Debye): 3.3868
Isotropic polarizability alpha (Bohr^3): 71.56
HOMO energy (Hartree): -0.2671
LUMO energy (Hartree): -0.0669
HOMO-LUMO gap (Hartree): 0.2001
Electronic spatial extent r2 (Bohr^2): 1073.7401
Zero-point vibrational energy (Hartree): 0.112147
Internal energy at 0 K (Hartree): -416.776716
Internal energy at 298.15 K (Hartree): -416.768756
Enthalpy at 298.15 K (Hartree): -416.767812
Free energy at 298.15 K (Hartree): -416.809524
Heat capacity at 298.15 K (cal/mol K): 28.884
Atomization energy at 0 K (kcal/mol): -1545.0181468051
Atomization energy at 298.15 K (kcal/mol): -1553.3552313791
Atomization enthalpy at 298.15 K (kcal/mol): -1561.652155377
Atomization free energy at 298.15 K (kcal/mol): -1442.4762736061