Molecule SMILES: CCOC(=O)NC=NC
Rotational constants A, B, C (GHz): 6.621, 0.58654, 0.54428
Dipole moment mu (Debye): 1.6097
Isotropic polarizability alpha (Bohr^3): 81.42
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0036
HOMO-LUMO gap (Hartree): 0.2491
Electronic spatial extent r2 (Bohr^2): 2054.5419
Zero-point vibrational energy (Hartree): 0.15751
Internal energy at 0 K (Hartree): -456.398833
Internal energy at 298.15 K (Hartree): -456.388395
Enthalpy at 298.15 K (Hartree): -456.387451
Free energy at 298.15 K (Hartree): -456.43564
Heat capacity at 298.15 K (cal/mol K): 35.571
Atomization energy at 0 K (kcal/mol): -1798.0410707671
Atomization energy at 298.15 K (kcal/mol): -1808.3767715061
Atomization enthalpy at 298.15 K (kcal/mol): -1819.0456795241
Atomization free energy at 298.15 K (kcal/mol): -1671.010658843