Molecule SMILES: C(CO)C(=O)C(=N)N
Rotational constants A, B, C (GHz): 4.70589, 1.04816, 0.86735
Dipole moment mu (Debye): 1.8377
Isotropic polarizability alpha (Bohr^3): 62.97
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.0599
HOMO-LUMO gap (Hartree): 0.1817
Electronic spatial extent r2 (Bohr^2): 1261.3064
Zero-point vibrational energy (Hartree): 0.129211
Internal energy at 0 K (Hartree): -417.075493
Internal energy at 298.15 K (Hartree): -417.066334
Enthalpy at 298.15 K (Hartree): -417.06539
Free energy at 298.15 K (Hartree): -417.109859
Heat capacity at 298.15 K (cal/mol K): 32.199
Atomization energy at 0 K (kcal/mol): -1499.332981569
Atomization energy at 298.15 K (kcal/mol): -1507.804980578
Atomization enthalpy at 298.15 K (kcal/mol): -1516.69552809
Atomization free energy at 298.15 K (kcal/mol): -1393.268900353