Molecule SMILES: CNC(=O)C(=O)OC
Rotational constants A, B, C (GHz): 5.15975, 1.21765, 0.99756
Dipole moment mu (Debye): 1.9384
Isotropic polarizability alpha (Bohr^3): 60.48
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0421
HOMO-LUMO gap (Hartree): 0.2069
Electronic spatial extent r2 (Bohr^2): 1147.7431
Zero-point vibrational energy (Hartree): 0.117421
Internal energy at 0 K (Hartree): -436.994595
Internal energy at 298.15 K (Hartree): -436.985484
Enthalpy at 298.15 K (Hartree): -436.98454
Free energy at 298.15 K (Hartree): -437.029245
Heat capacity at 298.15 K (cal/mol K): 29.972
Atomization energy at 0 K (kcal/mol): -1460.839696982
Atomization energy at 298.15 K (kcal/mol): -1468.453263679
Atomization enthalpy at 298.15 K (kcal/mol): -1476.750815186
Atomization free energy at 298.15 K (kcal/mol): -1361.691392455