Molecule SMILES: O=CC12C3CC1N=CN23
Rotational constants A, B, C (GHz): 3.1933, 1.52405, 1.49369
Dipole moment mu (Debye): 2.9667
Isotropic polarizability alpha (Bohr^3): 69.37
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): -0.0443
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 927.2651
Zero-point vibrational energy (Hartree): 0.11377
Internal energy at 0 K (Hartree): -416.770008
Internal energy at 298.15 K (Hartree): -416.763296
Enthalpy at 298.15 K (Hartree): -416.762352
Free energy at 298.15 K (Hartree): -416.801333
Heat capacity at 298.15 K (cal/mol K): 25.946
Atomization energy at 0 K (kcal/mol): -1540.8088164331
Atomization energy at 298.15 K (kcal/mol): -1549.9290322391
Atomization enthalpy at 298.15 K (kcal/mol): -1558.225956237
Atomization free energy at 298.15 K (kcal/mol): -1437.3363473871