Molecule SMILES: c1c(ocn1)NCC=O
Rotational constants A, B, C (GHz): 7.0007, 0.73126, 0.68018
Dipole moment mu (Debye): 0.4124
Isotropic polarizability alpha (Bohr^3): 69.74
HOMO energy (Hartree): -0.2132
LUMO energy (Hartree): -0.0388
HOMO-LUMO gap (Hartree): 0.1745
Electronic spatial extent r2 (Bohr^2): 1544.4805
Zero-point vibrational energy (Hartree): 0.112506
Internal energy at 0 K (Hartree): -453.965247
Internal energy at 298.15 K (Hartree): -453.956946
Enthalpy at 298.15 K (Hartree): -453.956002
Free energy at 298.15 K (Hartree): -454.0001
Heat capacity at 298.15 K (cal/mol K): 28.724
Atomization energy at 0 K (kcal/mol): -1526.647193321
Atomization energy at 298.15 K (kcal/mol): -1534.769669817
Atomization enthalpy at 298.15 K (kcal/mol): -1543.066593815
Atomization free energy at 298.15 K (kcal/mol): -1425.132552355