Molecule SMILES: CC12CN=CN1C2C=O
Rotational constants A, B, C (GHz): 2.57975, 1.72207, 1.34688
Dipole moment mu (Debye): 3.8184
Isotropic polarizability alpha (Bohr^3): 73.78
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0423
HOMO-LUMO gap (Hartree): 0.2006
Electronic spatial extent r2 (Bohr^2): 995.0719
Zero-point vibrational energy (Hartree): 0.135246
Internal energy at 0 K (Hartree): -417.996118
Internal energy at 298.15 K (Hartree): -417.987928
Enthalpy at 298.15 K (Hartree): -417.986984
Free energy at 298.15 K (Hartree): -418.028999
Heat capacity at 298.15 K (cal/mol K): 30.183
Atomization energy at 0 K (kcal/mol): -1682.352256509
Atomization energy at 298.15 K (kcal/mol): -1692.322119501
Atomization enthalpy at 298.15 K (kcal/mol): -1701.805035509
Atomization free energy at 298.15 K (kcal/mol): -1566.485229695