Molecule SMILES: CN(C)C(=O)OCC=O
Rotational constants A, B, C (GHz): 3.95545, 0.78777, 0.69907
Dipole moment mu (Debye): 4.0681
Isotropic polarizability alpha (Bohr^3): 72.1
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 1604.2317
Zero-point vibrational energy (Hartree): 0.144059
Internal energy at 0 K (Hartree): -476.263609
Internal energy at 298.15 K (Hartree): -476.252889
Enthalpy at 298.15 K (Hartree): -476.251945
Free energy at 298.15 K (Hartree): -476.302447
Heat capacity at 298.15 K (cal/mol K): 34.875
Atomization energy at 0 K (kcal/mol): -1725.457732246
Atomization energy at 298.15 K (kcal/mol): -1734.727922703
Atomization enthalpy at 298.15 K (kcal/mol): -1744.803834716
Atomization free energy at 298.15 K (kcal/mol): -1606.439355234