Molecule SMILES: CC12CN=CN1CC2=O
Rotational constants A, B, C (GHz): 2.53501, 1.68524, 1.44837
Dipole moment mu (Debye): 1.781
Isotropic polarizability alpha (Bohr^3): 72.79
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0355
HOMO-LUMO gap (Hartree): 0.2071
Electronic spatial extent r2 (Bohr^2): 973.6478
Zero-point vibrational energy (Hartree): 0.136368
Internal energy at 0 K (Hartree): -418.015903
Internal energy at 298.15 K (Hartree): -418.008071
Enthalpy at 298.15 K (Hartree): -418.007127
Free energy at 298.15 K (Hartree): -418.048348
Heat capacity at 298.15 K (cal/mol K): 29.56
Atomization energy at 0 K (kcal/mol): -1694.767522074
Atomization energy at 298.15 K (kcal/mol): -1704.962033288
Atomization enthalpy at 298.15 K (kcal/mol): -1714.444949296
Atomization free energy at 298.15 K (kcal/mol): -1578.626901336