Molecule SMILES: COC(=O)C(=O)NC=N
Rotational constants A, B, C (GHz): 4.85771, 0.87134, 0.74228
Dipole moment mu (Debye): 3.5393
Isotropic polarizability alpha (Bohr^3): 67.59
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0631
HOMO-LUMO gap (Hartree): 0.1854
Electronic spatial extent r2 (Bohr^2): 1462.9625
Zero-point vibrational energy (Hartree): 0.111463
Internal energy at 0 K (Hartree): -491.130947
Internal energy at 298.15 K (Hartree): -491.121508
Enthalpy at 298.15 K (Hartree): -491.120564
Free energy at 298.15 K (Hartree): -491.166319
Heat capacity at 298.15 K (cal/mol K): 31.551
Atomization energy at 0 K (kcal/mol): -1493.9495818581
Atomization energy at 298.15 K (kcal/mol): -1501.357325603
Atomization enthalpy at 298.15 K (kcal/mol): -1509.654249601
Atomization free energy at 298.15 K (kcal/mol): -1392.504594391