Molecule SMILES: CC(=NC)OCC(=O)N
Rotational constants A, B, C (GHz): 3.7545, 0.77182, 0.65499
Dipole moment mu (Debye): 2.8223
Isotropic polarizability alpha (Bohr^3): 76.22
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.27
Electronic spatial extent r2 (Bohr^2): 1705.7601
Zero-point vibrational energy (Hartree): 0.15577
Internal energy at 0 K (Hartree): -456.379542
Internal energy at 298.15 K (Hartree): -456.3683
Enthalpy at 298.15 K (Hartree): -456.367355
Free energy at 298.15 K (Hartree): -456.418324
Heat capacity at 298.15 K (cal/mol K): 37.496
Atomization energy at 0 K (kcal/mol): -1785.9357946481
Atomization energy at 298.15 K (kcal/mol): -1795.766978151
Atomization enthalpy at 298.15 K (kcal/mol): -1806.43525866
Atomization free energy at 298.15 K (kcal/mol): -1660.144712999