Molecule SMILES: CC(CNC=O)OC=O
Rotational constants A, B, C (GHz): 2.00142, 1.12468, 0.8376
Dipole moment mu (Debye): 2.5064
Isotropic polarizability alpha (Bohr^3): 70.41
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 1398.7566
Zero-point vibrational energy (Hartree): 0.145336
Internal energy at 0 K (Hartree): -476.275393
Internal energy at 298.15 K (Hartree): -476.265171
Enthalpy at 298.15 K (Hartree): -476.264227
Free energy at 298.15 K (Hartree): -476.313071
Heat capacity at 298.15 K (cal/mol K): 34.416
Atomization energy at 0 K (kcal/mol): -1732.8522983021
Atomization energy at 298.15 K (kcal/mol): -1742.434988241
Atomization enthalpy at 298.15 K (kcal/mol): -1752.5109002541
Atomization free energy at 298.15 K (kcal/mol): -1613.10601085