Molecule SMILES: CC(C)C(=N)NC(=O)N
Rotational constants A, B, C (GHz): 3.32392, 0.90129, 0.77794
Dipole moment mu (Debye): 5.4093
Isotropic polarizability alpha (Bohr^3): 78.11
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 1520.8736
Zero-point vibrational energy (Hartree): 0.170356
Internal energy at 0 K (Hartree): -436.525902
Internal energy at 298.15 K (Hartree): -436.515456
Enthalpy at 298.15 K (Hartree): -436.514512
Free energy at 298.15 K (Hartree): -436.561885
Heat capacity at 298.15 K (cal/mol K): 37.83
Atomization energy at 0 K (kcal/mol): -1865.507073393
Atomization energy at 298.15 K (kcal/mol): -1876.726306804
Atomization enthalpy at 298.15 K (kcal/mol): -1887.9882108271
Atomization free energy at 298.15 K (kcal/mol): -1731.2220299201