Molecule SMILES: CC(=N)N(C)C(=O)OC
Rotational constants A, B, C (GHz): 3.12255, 1.15984, 0.85918
Dipole moment mu (Debye): 1.2395
Isotropic polarizability alpha (Bohr^3): 76.43
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.2533
Electronic spatial extent r2 (Bohr^2): 1345.1935
Zero-point vibrational energy (Hartree): 0.15803
Internal energy at 0 K (Hartree): -456.391093
Internal energy at 298.15 K (Hartree): -456.380767
Enthalpy at 298.15 K (Hartree): -456.379823
Free energy at 298.15 K (Hartree): -456.427928
Heat capacity at 298.15 K (cal/mol K): 35.615
Atomization energy at 0 K (kcal/mol): -1793.1841511071
Atomization energy at 298.15 K (kcal/mol): -1803.590132854
Atomization enthalpy at 298.15 K (kcal/mol): -1814.259040872
Atomization free energy at 298.15 K (kcal/mol): -1666.171309435