Molecule SMILES: CC12COC(=O)C1(C)N2
Rotational constants A, B, C (GHz): 2.52197, 1.72151, 1.2217
Dipole moment mu (Debye): 5.2703
Isotropic polarizability alpha (Bohr^3): 71.91
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 1051.143
Zero-point vibrational energy (Hartree): 0.147341
Internal energy at 0 K (Hartree): -439.114424
Internal energy at 298.15 K (Hartree): -439.105857
Enthalpy at 298.15 K (Hartree): -439.104913
Free energy at 298.15 K (Hartree): -439.14725
Heat capacity at 298.15 K (cal/mol K): 32.206
Atomization energy at 0 K (kcal/mol): -1768.5186548441
Atomization energy at 298.15 K (kcal/mol): -1779.140499687
Atomization enthalpy at 298.15 K (kcal/mol): -1789.2164117
Atomization free energy at 298.15 K (kcal/mol): -1645.983717396