Molecule SMILES: CC(CO)CC1CN1C
Rotational constants A, B, C (GHz): 3.6095, 0.75724, 0.69139
Dipole moment mu (Debye): 2.4529
Isotropic polarizability alpha (Bohr^3): 86.41
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): 0.0752
HOMO-LUMO gap (Hartree): 0.2957
Electronic spatial extent r2 (Bohr^2): 1712.6328
Zero-point vibrational energy (Hartree): 0.215428
Internal energy at 0 K (Hartree): -405.51157
Internal energy at 298.15 K (Hartree): -405.50069
Enthalpy at 298.15 K (Hartree): -405.499746
Free energy at 298.15 K (Hartree): -405.547739
Heat capacity at 298.15 K (cal/mol K): 39.814
Atomization energy at 0 K (kcal/mol): -2153.3793371791
Atomization energy at 298.15 K (kcal/mol): -2167.8816976781
Atomization enthalpy at 298.15 K (kcal/mol): -2181.515585721
Atomization free energy at 298.15 K (kcal/mol): -1993.085300674