Molecule SMILES: CC12CC1NCC(=O)C2
Rotational constants A, B, C (GHz): 2.54463, 1.56132, 1.16118
Dipole moment mu (Debye): 2.9285
Isotropic polarizability alpha (Bohr^3): 78.78
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): -0.0093
HOMO-LUMO gap (Hartree): 0.2113
Electronic spatial extent r2 (Bohr^2): 1112.3701
Zero-point vibrational energy (Hartree): 0.171765
Internal energy at 0 K (Hartree): -403.158497
Internal energy at 298.15 K (Hartree): -403.150191
Enthalpy at 298.15 K (Hartree): -403.149246
Free energy at 298.15 K (Hartree): -403.191179
Heat capacity at 298.15 K (cal/mol K): 32.923
Atomization energy at 0 K (kcal/mol): -1932.50809185
Atomization energy at 298.15 K (kcal/mol): -1945.0714495391
Atomization enthalpy at 298.15 K (kcal/mol): -1956.332726053
Atomization free energy at 298.15 K (kcal/mol): -1796.767855006