Molecule SMILES: OC(C=O)C(=O)NC=N
Rotational constants A, B, C (GHz): 3.23622, 0.91425, 0.80714
Dipole moment mu (Debye): 0.7204
Isotropic polarizability alpha (Bohr^3): 67.96
HOMO energy (Hartree): -0.2666
LUMO energy (Hartree): -0.0588
HOMO-LUMO gap (Hartree): 0.2078
Electronic spatial extent r2 (Bohr^2): 1394.5156
Zero-point vibrational energy (Hartree): 0.111439
Internal energy at 0 K (Hartree): -491.123993
Internal energy at 298.15 K (Hartree): -491.115059
Enthalpy at 298.15 K (Hartree): -491.114115
Free energy at 298.15 K (Hartree): -491.158533
Heat capacity at 298.15 K (cal/mol K): 31.333
Atomization energy at 0 K (kcal/mol): -1489.5858842721
Atomization energy at 298.15 K (kcal/mol): -1497.310520062
Atomization enthalpy at 298.15 K (kcal/mol): -1505.60744406
Atomization free energy at 298.15 K (kcal/mol): -1387.618809317