Molecule SMILES: OC1C2CC3CN=C1N23
Rotational constants A, B, C (GHz): 3.0007, 1.91032, 1.54711
Dipole moment mu (Debye): 2.4733
Isotropic polarizability alpha (Bohr^3): 71.22
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 887.9632
Zero-point vibrational energy (Hartree): 0.139091
Internal energy at 0 K (Hartree): -417.951861
Internal energy at 298.15 K (Hartree): -417.945317
Enthalpy at 298.15 K (Hartree): -417.944373
Free energy at 298.15 K (Hartree): -417.982516
Heat capacity at 298.15 K (cal/mol K): 26.914
Atomization energy at 0 K (kcal/mol): -1654.5805906961
Atomization energy at 298.15 K (kcal/mol): -1665.5833335021
Atomization enthalpy at 298.15 K (kcal/mol): -1675.06624951
Atomization free energy at 298.15 K (kcal/mol): -1537.316728848