Molecule SMILES: COCC1(N)CNC1=O
Rotational constants A, B, C (GHz): 2.37286, 1.3757, 1.13144
Dipole moment mu (Debye): 2.4654
Isotropic polarizability alpha (Bohr^3): 72.48
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2531
Electronic spatial extent r2 (Bohr^2): 1161.6631
Zero-point vibrational energy (Hartree): 0.159077
Internal energy at 0 K (Hartree): -456.343166
Internal energy at 298.15 K (Hartree): -456.333508
Enthalpy at 298.15 K (Hartree): -456.332564
Free energy at 298.15 K (Hartree): -456.377728
Heat capacity at 298.15 K (cal/mol K): 34.916
Atomization energy at 0 K (kcal/mol): -1763.109527264
Atomization energy at 298.15 K (kcal/mol): -1773.934685023
Atomization enthalpy at 298.15 K (kcal/mol): -1784.603593041
Atomization free energy at 298.15 K (kcal/mol): -1634.670357635