Molecule SMILES: CC1=NC2(CC2)C(=O)N1
Rotational constants A, B, C (GHz): 2.90824, 1.48844, 1.07369
Dipole moment mu (Debye): 2.7408
Isotropic polarizability alpha (Bohr^3): 76.55
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0092
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 1126.0497
Zero-point vibrational energy (Hartree): 0.136584
Internal energy at 0 K (Hartree): -418.064141
Internal energy at 298.15 K (Hartree): -418.055962
Enthalpy at 298.15 K (Hartree): -418.055017
Free energy at 298.15 K (Hartree): -418.096769
Heat capacity at 298.15 K (cal/mol K): 30.953
Atomization energy at 0 K (kcal/mol): -1725.0373012161
Atomization energy at 298.15 K (kcal/mol): -1735.0140668071
Atomization enthalpy at 298.15 K (kcal/mol): -1744.496355306
Atomization free energy at 298.15 K (kcal/mol): -1609.011514625