Molecule SMILES: CNC(=O)C(OC)C=O
Rotational constants A, B, C (GHz): 2.54749, 1.08728, 0.86833
Dipole moment mu (Debye): 3.2057
Isotropic polarizability alpha (Bohr^3): 71.32
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.2095
Electronic spatial extent r2 (Bohr^2): 1379.9139
Zero-point vibrational energy (Hartree): 0.144446
Internal energy at 0 K (Hartree): -476.248011
Internal energy at 298.15 K (Hartree): -476.237494
Enthalpy at 298.15 K (Hartree): -476.23655
Free energy at 298.15 K (Hartree): -476.284623
Heat capacity at 298.15 K (cal/mol K): 35.285
Atomization energy at 0 K (kcal/mol): -1715.6698468641
Atomization energy at 298.15 K (kcal/mol): -1725.0674216481
Atomization enthalpy at 298.15 K (kcal/mol): -1735.1433336611
Atomization free energy at 298.15 K (kcal/mol): -1595.254634818