Molecule SMILES: CC(C)(CNC(=O)N)O
Rotational constants A, B, C (GHz): 3.26454, 0.82031, 0.76722
Dipole moment mu (Debye): 2.7202
Isotropic polarizability alpha (Bohr^3): 76.45
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0558
HOMO-LUMO gap (Hartree): 0.2957
Electronic spatial extent r2 (Bohr^2): 1576.0224
Zero-point vibrational energy (Hartree): 0.180457
Internal energy at 0 K (Hartree): -457.594852
Internal energy at 298.15 K (Hartree): -457.583964
Enthalpy at 298.15 K (Hartree): -457.58302
Free energy at 298.15 K (Hartree): -457.631389
Heat capacity at 298.15 K (cal/mol K): 40.098
Atomization energy at 0 K (kcal/mol): -1920.7021375241
Atomization energy at 298.15 K (kcal/mol): -1932.532564701
Atomization enthalpy at 298.15 K (kcal/mol): -1944.387464729
Atomization free energy at 298.15 K (kcal/mol): -1780.1313363981