Molecule SMILES: CN1C(CO)C1C=O
Rotational constants A, B, C (GHz): 2.90177, 1.59363, 1.42156
Dipole moment mu (Debye): 1.4187
Isotropic polarizability alpha (Bohr^3): 66.49
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): -0.0428
HOMO-LUMO gap (Hartree): 0.1947
Electronic spatial extent r2 (Bohr^2): 958.529
Zero-point vibrational energy (Hartree): 0.140184
Internal energy at 0 K (Hartree): -400.961307
Internal energy at 298.15 K (Hartree): -400.952481
Enthalpy at 298.15 K (Hartree): -400.951537
Free energy at 298.15 K (Hartree): -400.994683
Heat capacity at 298.15 K (cal/mol K): 31.175
Atomization energy at 0 K (kcal/mol): -1576.284410239
Atomization energy at 298.15 K (kcal/mol): -1585.854549998
Atomization enthalpy at 298.15 K (kcal/mol): -1595.338093515
Atomization free energy at 298.15 K (kcal/mol): -1463.221721146