Molecule SMILES: CC(=NO)C(=N)OC=O
Rotational constants A, B, C (GHz): 2.26847, 1.29556, 0.85061
Dipole moment mu (Debye): 2.7604
Isotropic polarizability alpha (Bohr^3): 69.84
HOMO energy (Hartree): -0.2711
LUMO energy (Hartree): -0.0633
HOMO-LUMO gap (Hartree): 0.2079
Electronic spatial extent r2 (Bohr^2): 1282.5439
Zero-point vibrational energy (Hartree): 0.109553
Internal energy at 0 K (Hartree): -491.066488
Internal energy at 298.15 K (Hartree): -491.05702
Enthalpy at 298.15 K (Hartree): -491.056076
Free energy at 298.15 K (Hartree): -491.101852
Heat capacity at 298.15 K (cal/mol K): 32.573
Atomization energy at 0 K (kcal/mol): -1453.500979227
Atomization energy at 298.15 K (kcal/mol): -1460.8905252111
Atomization enthalpy at 298.15 K (kcal/mol): -1469.1874492091
Atomization free energy at 298.15 K (kcal/mol): -1352.050971688