Molecule SMILES: CC12CC1N(C=O)C=N2
Rotational constants A, B, C (GHz): 4.27786, 1.14303, 1.02673
Dipole moment mu (Debye): 3.5157
Isotropic polarizability alpha (Bohr^3): 76.65
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0288
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 1176.2888
Zero-point vibrational energy (Hartree): 0.136434
Internal energy at 0 K (Hartree): -418.033815
Internal energy at 298.15 K (Hartree): -418.025861
Enthalpy at 298.15 K (Hartree): -418.024917
Free energy at 298.15 K (Hartree): -418.066279
Heat capacity at 298.15 K (cal/mol K): 30.076
Atomization energy at 0 K (kcal/mol): -1706.007463282
Atomization energy at 298.15 K (kcal/mol): -1716.1254183981
Atomization enthalpy at 298.15 K (kcal/mol): -1725.6083344061
Atomization free energy at 298.15 K (kcal/mol): -1589.878765215