Molecule SMILES: CC1CN(C)C(=O)C1=O
Rotational constants A, B, C (GHz): 2.49012, 1.51663, 0.98389
Dipole moment mu (Debye): 5.6748
Isotropic polarizability alpha (Bohr^3): 74.74
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): -0.0601
HOMO-LUMO gap (Hartree): 0.1725
Electronic spatial extent r2 (Bohr^2): 1197.0818
Zero-point vibrational energy (Hartree): 0.147314
Internal energy at 0 K (Hartree): -439.146753
Internal energy at 298.15 K (Hartree): -439.137608
Enthalpy at 298.15 K (Hartree): -439.136664
Free energy at 298.15 K (Hartree): -439.181014
Heat capacity at 298.15 K (cal/mol K): 32.557
Atomization energy at 0 K (kcal/mol): -1788.805393305
Atomization energy at 298.15 K (kcal/mol): -1799.0645379461
Atomization enthalpy at 298.15 K (kcal/mol): -1809.140449959
Atomization free energy at 298.15 K (kcal/mol): -1667.170931272