Molecule SMILES: COCC1(O)CNC1=O
Rotational constants A, B, C (GHz): 2.47031, 1.37844, 1.11642
Dipole moment mu (Debye): 2.9753
Isotropic polarizability alpha (Bohr^3): 69.02
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0252
HOMO-LUMO gap (Hartree): 0.2627
Electronic spatial extent r2 (Bohr^2): 1146.5817
Zero-point vibrational energy (Hartree): 0.146505
Internal energy at 0 K (Hartree): -476.223945
Internal energy at 298.15 K (Hartree): -476.214579
Enthalpy at 298.15 K (Hartree): -476.213635
Free energy at 298.15 K (Hartree): -476.258239
Heat capacity at 298.15 K (cal/mol K): 33.827
Atomization energy at 0 K (kcal/mol): -1700.5682152701
Atomization energy at 298.15 K (kcal/mol): -1710.688052913
Atomization enthalpy at 298.15 K (kcal/mol): -1720.763964926
Atomization free energy at 298.15 K (kcal/mol): -1578.6984373621