Molecule SMILES: CC12CC(=O)C1N=CN2
Rotational constants A, B, C (GHz): 2.48891, 1.77123, 1.28894
Dipole moment mu (Debye): 4.9311
Isotropic polarizability alpha (Bohr^3): 72.97
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): -0.0279
HOMO-LUMO gap (Hartree): 0.195
Electronic spatial extent r2 (Bohr^2): 1002.9525
Zero-point vibrational energy (Hartree): 0.135944
Internal energy at 0 K (Hartree): -418.026426
Internal energy at 298.15 K (Hartree): -418.018499
Enthalpy at 298.15 K (Hartree): -418.017555
Free energy at 298.15 K (Hartree): -418.058876
Heat capacity at 298.15 K (cal/mol K): 30.535
Atomization energy at 0 K (kcal/mol): -1701.3707992811
Atomization energy at 298.15 K (kcal/mol): -1711.50569714
Atomization enthalpy at 298.15 K (kcal/mol): -1720.9886131481
Atomization free energy at 298.15 K (kcal/mol): -1585.233316088