Molecule SMILES: CNC(=O)C(C)C(C)O
Rotational constants A, B, C (GHz): 2.47822, 1.06717, 0.9001
Dipole moment mu (Debye): 3.4764
Isotropic polarizability alpha (Bohr^3): 79.7
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.042
HOMO-LUMO gap (Hartree): 0.2738
Electronic spatial extent r2 (Bohr^2): 1425.9045
Zero-point vibrational energy (Hartree): 0.192188
Internal energy at 0 K (Hartree): -441.526311
Internal energy at 298.15 K (Hartree): -441.515104
Enthalpy at 298.15 K (Hartree): -441.514159
Free energy at 298.15 K (Hartree): -441.56301
Heat capacity at 298.15 K (cal/mol K): 39.794
Atomization energy at 0 K (kcal/mol): -2026.2962144991
Atomization energy at 298.15 K (kcal/mol): -2038.815646558
Atomization enthalpy at 298.15 K (kcal/mol): -2051.262915082
Atomization free energy at 298.15 K (kcal/mol): -1879.449695864