Molecule SMILES: O=C1CC=CC2CN12
Rotational constants A, B, C (GHz): 3.07254, 2.68617, 1.61834
Dipole moment mu (Debye): 3.5255
Isotropic polarizability alpha (Bohr^3): 66.8
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.003
HOMO-LUMO gap (Hartree): 0.2347
Electronic spatial extent r2 (Bohr^2): 779.7952
Zero-point vibrational energy (Hartree): 0.120811
Internal energy at 0 K (Hartree): -362.6739
Internal energy at 298.15 K (Hartree): -362.667537
Enthalpy at 298.15 K (Hartree): -362.666592
Free energy at 298.15 K (Hartree): -362.704338
Heat capacity at 298.15 K (cal/mol K): 24.727
Atomization energy at 0 K (kcal/mol): -1532.9524037531
Atomization energy at 298.15 K (kcal/mol): -1542.2916202001
Atomization enthalpy at 298.15 K (kcal/mol): -1550.588544198
Atomization free energy at 298.15 K (kcal/mol): -1431.6730786621