Molecule SMILES: O=CC12CC(N1)C2C#N
Rotational constants A, B, C (GHz): 2.60516, 1.43084, 1.09703
Dipole moment mu (Debye): 4.2573
Isotropic polarizability alpha (Bohr^3): 71.5
HOMO energy (Hartree): -0.2718
LUMO energy (Hartree): -0.0606
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 1085.5786
Zero-point vibrational energy (Hartree): 0.11268
Internal energy at 0 K (Hartree): -416.748606
Internal energy at 298.15 K (Hartree): -416.740828
Enthalpy at 298.15 K (Hartree): -416.739884
Free energy at 298.15 K (Hartree): -416.781606
Heat capacity at 298.15 K (cal/mol K): 28.335
Atomization energy at 0 K (kcal/mol): -1527.378868815
Atomization energy at 298.15 K (kcal/mol): -1535.8301600271
Atomization enthalpy at 298.15 K (kcal/mol): -1544.127084025
Atomization free energy at 298.15 K (kcal/mol): -1424.9574773441