Molecule SMILES: CCC(O)C1NC1CC
Rotational constants A, B, C (GHz): 3.18572, 0.77222, 0.72276
Dipole moment mu (Debye): 2.2293
Isotropic polarizability alpha (Bohr^3): 86.75
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0712
HOMO-LUMO gap (Hartree): 0.3141
Electronic spatial extent r2 (Bohr^2): 1744.6714
Zero-point vibrational energy (Hartree): 0.215684
Internal energy at 0 K (Hartree): -405.53038
Internal energy at 298.15 K (Hartree): -405.519247
Enthalpy at 298.15 K (Hartree): -405.518303
Free energy at 298.15 K (Hartree): -405.567582
Heat capacity at 298.15 K (cal/mol K): 40.141
Atomization energy at 0 K (kcal/mol): -2165.182781469
Atomization energy at 298.15 K (kcal/mol): -2179.526382191
Atomization enthalpy at 298.15 K (kcal/mol): -2193.160270234
Atomization free energy at 298.15 K (kcal/mol): -2005.536961761