Molecule SMILES: COC(=O)C1CC(C)N1
Rotational constants A, B, C (GHz): 3.40721, 1.0014, 0.94097
Dipole moment mu (Debye): 2.0319
Isotropic polarizability alpha (Bohr^3): 75.83
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2328
Electronic spatial extent r2 (Bohr^2): 1358.6228
Zero-point vibrational energy (Hartree): 0.170416
Internal energy at 0 K (Hartree): -440.299744
Internal energy at 298.15 K (Hartree): -440.290071
Enthalpy at 298.15 K (Hartree): -440.289127
Free energy at 298.15 K (Hartree): -440.335161
Heat capacity at 298.15 K (cal/mol K): 34.401
Atomization energy at 0 K (kcal/mol): -1884.46600281
Atomization energy at 298.15 K (kcal/mol): -1896.1709281871
Atomization enthalpy at 298.15 K (kcal/mol): -1907.43283221
Atomization free energy at 298.15 K (kcal/mol): -1750.185979409