Molecule SMILES: CC12CCNC(=O)C1N2
Rotational constants A, B, C (GHz): 2.64424, 1.53, 1.15479
Dipole moment mu (Debye): 4.4285
Isotropic polarizability alpha (Bohr^3): 76.19
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2578
Electronic spatial extent r2 (Bohr^2): 1106.1232
Zero-point vibrational energy (Hartree): 0.16175
Internal energy at 0 K (Hartree): -419.23579
Internal energy at 298.15 K (Hartree): -419.227634
Enthalpy at 298.15 K (Hartree): -419.22669
Free energy at 298.15 K (Hartree): -419.26824
Heat capacity at 298.15 K (cal/mol K): 31.844
Atomization energy at 0 K (kcal/mol): -1832.405973643
Atomization energy at 298.15 K (kcal/mol): -1844.1742774291
Atomization enthalpy at 298.15 K (kcal/mol): -1854.8431854471
Atomization free energy at 298.15 K (kcal/mol): -1702.897528678