Molecule SMILES: CNC(=O)CCOC=O
Rotational constants A, B, C (GHz): 6.94466, 0.54255, 0.52088
Dipole moment mu (Debye): 4.908
Isotropic polarizability alpha (Bohr^3): 72.12
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): 0.0087
HOMO-LUMO gap (Hartree): 0.2696
Electronic spatial extent r2 (Bohr^2): 2045.4868
Zero-point vibrational energy (Hartree): 0.145429
Internal energy at 0 K (Hartree): -476.276092
Internal energy at 298.15 K (Hartree): -476.265546
Enthalpy at 298.15 K (Hartree): -476.264602
Free energy at 298.15 K (Hartree): -476.314521
Heat capacity at 298.15 K (cal/mol K): 34.506
Atomization energy at 0 K (kcal/mol): -1733.2909270931
Atomization energy at 298.15 K (kcal/mol): -1742.670304116
Atomization enthalpy at 298.15 K (kcal/mol): -1752.7462161291
Atomization free energy at 298.15 K (kcal/mol): -1614.0158989