Molecule SMILES: CC(=O)C(=NC)N(C)C
Rotational constants A, B, C (GHz): 1.92435, 1.45521, 1.01461
Dipole moment mu (Debye): 2.615
Isotropic polarizability alpha (Bohr^3): 84.44
HOMO energy (Hartree): -0.2169
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.1893
Electronic spatial extent r2 (Bohr^2): 1298.8653
Zero-point vibrational energy (Hartree): 0.178314
Internal energy at 0 K (Hartree): -420.414773
Internal energy at 298.15 K (Hartree): -420.403149
Enthalpy at 298.15 K (Hartree): -420.402205
Free energy at 298.15 K (Hartree): -420.45228
Heat capacity at 298.15 K (cal/mol K): 39.314
Atomization energy at 0 K (kcal/mol): -1944.376797076
Atomization energy at 298.15 K (kcal/mol): -1955.746005138
Atomization enthalpy at 298.15 K (kcal/mol): -1967.600905166
Atomization free energy at 298.15 K (kcal/mol): -1804.670703352