Molecule SMILES: CC(O)C12NC1C1NC21
Rotational constants A, B, C (GHz): 3.39241, 1.2789, 1.10379
Dipole moment mu (Debye): 2.3932
Isotropic polarizability alpha (Bohr^3): 74.87
HOMO energy (Hartree): -0.1977
LUMO energy (Hartree): 0.0605
HOMO-LUMO gap (Hartree): 0.2582
Electronic spatial extent r2 (Bohr^2): 1145.7305
Zero-point vibrational energy (Hartree): 0.158152
Internal energy at 0 K (Hartree): -419.089158
Internal energy at 298.15 K (Hartree): -419.080454
Enthalpy at 298.15 K (Hartree): -419.07951
Free energy at 298.15 K (Hartree): -419.122586
Heat capacity at 298.15 K (cal/mol K): 33.429
Atomization energy at 0 K (kcal/mol): -1740.393073955
Atomization energy at 298.15 K (kcal/mol): -1751.817502809
Atomization enthalpy at 298.15 K (kcal/mol): -1762.486410827
Atomization free energy at 298.15 K (kcal/mol): -1611.498332792