Molecule SMILES: CC12CC1C(=O)N2
Rotational constants A, B, C (GHz): 5.94592, 2.23038, 1.91951
Dipole moment mu (Debye): 3.9568
Isotropic polarizability alpha (Bohr^3): 58.22
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.2549
Electronic spatial extent r2 (Bohr^2): 684.8097
Zero-point vibrational energy (Hartree): 0.113757
Internal energy at 0 K (Hartree): -324.576206
Internal energy at 298.15 K (Hartree): -324.569924
Enthalpy at 298.15 K (Hartree): -324.56898
Free energy at 298.15 K (Hartree): -324.606
Heat capacity at 298.15 K (cal/mol K): 24.02
Atomization energy at 0 K (kcal/mol): -1375.4965904551
Atomization energy at 298.15 K (kcal/mol): -1383.9974548781
Atomization enthalpy at 298.15 K (kcal/mol): -1391.702637889
Atomization free energy at 298.15 K (kcal/mol): -1282.9402679731