Molecule SMILES: CCOC(=O)C(=NC)N
Rotational constants A, B, C (GHz): 2.99637, 0.92821, 0.71901
Dipole moment mu (Debye): 0.8744
Isotropic polarizability alpha (Bohr^3): 77.13
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.031
HOMO-LUMO gap (Hartree): 0.206
Electronic spatial extent r2 (Bohr^2): 1596.2256
Zero-point vibrational energy (Hartree): 0.15708
Internal energy at 0 K (Hartree): -456.384664
Internal energy at 298.15 K (Hartree): -456.37415
Enthalpy at 298.15 K (Hartree): -456.373206
Free energy at 298.15 K (Hartree): -456.42095
Heat capacity at 298.15 K (cal/mol K): 36.693
Atomization energy at 0 K (kcal/mol): -1789.1498957461
Atomization energy at 298.15 K (kcal/mol): -1799.437905801
Atomization enthalpy at 298.15 K (kcal/mol): -1810.106813819
Atomization free energy at 298.15 K (kcal/mol): -1661.792551633