Molecule SMILES: CC12CC1C(=O)CNC2
Rotational constants A, B, C (GHz): 2.52116, 1.52373, 1.15196
Dipole moment mu (Debye): 3.1322
Isotropic polarizability alpha (Bohr^3): 79.45
HOMO energy (Hartree): -0.2117
LUMO energy (Hartree): -0.0103
HOMO-LUMO gap (Hartree): 0.2014
Electronic spatial extent r2 (Bohr^2): 1128.2092
Zero-point vibrational energy (Hartree): 0.172701
Internal energy at 0 K (Hartree): -403.15912
Internal energy at 298.15 K (Hartree): -403.150829
Enthalpy at 298.15 K (Hartree): -403.149885
Free energy at 298.15 K (Hartree): -403.191758
Heat capacity at 298.15 K (cal/mol K): 32.608
Atomization energy at 0 K (kcal/mol): -1932.899029957
Atomization energy at 298.15 K (kcal/mol): -1945.4718002811
Atomization enthalpy at 298.15 K (kcal/mol): -1956.733704304
Atomization free energy at 298.15 K (kcal/mol): -1797.1311827171