Molecule SMILES: CC(O)C1(C)NC1(C)C
Rotational constants A, B, C (GHz): 2.36886, 1.19398, 1.08926
Dipole moment mu (Debye): 1.9807
Isotropic polarizability alpha (Bohr^3): 85.68
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0688
HOMO-LUMO gap (Hartree): 0.3
Electronic spatial extent r2 (Bohr^2): 1317.6098
Zero-point vibrational energy (Hartree): 0.214093
Internal energy at 0 K (Hartree): -405.534368
Internal energy at 298.15 K (Hartree): -405.522938
Enthalpy at 298.15 K (Hartree): -405.521994
Free energy at 298.15 K (Hartree): -405.570518
Heat capacity at 298.15 K (cal/mol K): 42.352
Atomization energy at 0 K (kcal/mol): -2167.685287361
Atomization energy at 298.15 K (kcal/mol): -2181.84251791
Atomization enthalpy at 298.15 K (kcal/mol): -2195.476405953
Atomization free energy at 298.15 K (kcal/mol): -2007.379328185