Molecule SMILES: CNC(=O)CCC(C)O
Rotational constants A, B, C (GHz): 4.54059, 0.60251, 0.58693
Dipole moment mu (Debye): 2.4137
Isotropic polarizability alpha (Bohr^3): 81.18
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0389
HOMO-LUMO gap (Hartree): 0.2813
Electronic spatial extent r2 (Bohr^2): 1993.9393
Zero-point vibrational energy (Hartree): 0.191871
Internal energy at 0 K (Hartree): -441.525554
Internal energy at 298.15 K (Hartree): -441.514182
Enthalpy at 298.15 K (Hartree): -441.513238
Free energy at 298.15 K (Hartree): -441.563726
Heat capacity at 298.15 K (cal/mol K): 39.61
Atomization energy at 0 K (kcal/mol): -2025.821190186
Atomization energy at 298.15 K (kcal/mol): -2038.23708326
Atomization enthalpy at 298.15 K (kcal/mol): -2050.684979293
Atomization free energy at 298.15 K (kcal/mol): -1879.898992308