Molecule SMILES: CC(C)(C(=O)C(=N)N)O
Rotational constants A, B, C (GHz): 2.51969, 1.32926, 1.06781
Dipole moment mu (Debye): 3.651
Isotropic polarizability alpha (Bohr^3): 73.99
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0624
HOMO-LUMO gap (Hartree): 0.175
Electronic spatial extent r2 (Bohr^2): 1199.588
Zero-point vibrational energy (Hartree): 0.156626
Internal energy at 0 K (Hartree): -456.378329
Internal energy at 298.15 K (Hartree): -456.368043
Enthalpy at 298.15 K (Hartree): -456.367099
Free energy at 298.15 K (Hartree): -456.41333
Heat capacity at 298.15 K (cal/mol K): 38.124
Atomization energy at 0 K (kcal/mol): -1785.1746262311
Atomization energy at 298.15 K (kcal/mol): -1795.605708338
Atomization enthalpy at 298.15 K (kcal/mol): -1806.274616356
Atomization free energy at 298.15 K (kcal/mol): -1657.010933053