Molecule SMILES: CC12CC1NCC(=O)N2
Rotational constants A, B, C (GHz): 2.66112, 1.52969, 1.16556
Dipole moment mu (Debye): 4.0084
Isotropic polarizability alpha (Bohr^3): 76.46
HOMO energy (Hartree): -0.2168
LUMO energy (Hartree): 0.0354
HOMO-LUMO gap (Hartree): 0.2522
Electronic spatial extent r2 (Bohr^2): 1100.5047
Zero-point vibrational energy (Hartree): 0.160956
Internal energy at 0 K (Hartree): -419.227931
Internal energy at 298.15 K (Hartree): -419.219733
Enthalpy at 298.15 K (Hartree): -419.218789
Free energy at 298.15 K (Hartree): -419.260398
Heat capacity at 298.15 K (cal/mol K): 32.404
Atomization energy at 0 K (kcal/mol): -1827.4743804121
Atomization energy at 298.15 K (kcal/mol): -1839.2163288201
Atomization enthalpy at 298.15 K (kcal/mol): -1849.8852368381
Atomization free energy at 298.15 K (kcal/mol): -1697.9766031001