Molecule SMILES: OCC(O)C(=O)NC=N
Rotational constants A, B, C (GHz): 2.36093, 1.13638, 0.79117
Dipole moment mu (Debye): 1.4994
Isotropic polarizability alpha (Bohr^3): 69.85
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.2375
Electronic spatial extent r2 (Bohr^2): 1386.4915
Zero-point vibrational energy (Hartree): 0.135554
Internal energy at 0 K (Hartree): -492.312105
Internal energy at 298.15 K (Hartree): -492.302673
Enthalpy at 298.15 K (Hartree): -492.301729
Free energy at 298.15 K (Hartree): -492.346746
Heat capacity at 298.15 K (cal/mol K): 33.833
Atomization energy at 0 K (kcal/mol): -1607.2852373661
Atomization energy at 298.15 K (kcal/mol): -1616.474479162
Atomization enthalpy at 298.15 K (kcal/mol): -1625.95739517
Atomization free energy at 298.15 K (kcal/mol): -1492.010579048