Molecule SMILES: C1C(=O)NC(=N1)CC=O
Rotational constants A, B, C (GHz): 5.97745, 0.81547, 0.73187
Dipole moment mu (Debye): 2.0991
Isotropic polarizability alpha (Bohr^3): 67.9
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0335
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1440.0079
Zero-point vibrational energy (Hartree): 0.111901
Internal energy at 0 K (Hartree): -454.005053
Internal energy at 298.15 K (Hartree): -453.996683
Enthalpy at 298.15 K (Hartree): -453.995739
Free energy at 298.15 K (Hartree): -454.039598
Heat capacity at 298.15 K (cal/mol K): 29.347
Atomization energy at 0 K (kcal/mol): -1551.625816575
Atomization energy at 298.15 K (kcal/mol): -1559.7049949501
Atomization enthalpy at 298.15 K (kcal/mol): -1568.0019189481
Atomization free energy at 298.15 K (kcal/mol): -1449.917902837