Molecule SMILES: COC(=O)C(C)N1CC1
Rotational constants A, B, C (GHz): 2.53685, 1.24619, 0.90132
Dipole moment mu (Debye): 2.4926
Isotropic polarizability alpha (Bohr^3): 76.54
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2485
Electronic spatial extent r2 (Bohr^2): 1333.7542
Zero-point vibrational energy (Hartree): 0.168707
Internal energy at 0 K (Hartree): -440.284061
Internal energy at 298.15 K (Hartree): -440.273952
Enthalpy at 298.15 K (Hartree): -440.273008
Free energy at 298.15 K (Hartree): -440.320273
Heat capacity at 298.15 K (cal/mol K): 35.443
Atomization energy at 0 K (kcal/mol): -1874.6247791631
Atomization energy at 298.15 K (kcal/mol): -1886.056110616
Atomization enthalpy at 298.15 K (kcal/mol): -1897.318014639
Atomization free energy at 298.15 K (kcal/mol): -1740.843625417