Molecule SMILES: NC(=O)C1C(O)CC1O
Rotational constants A, B, C (GHz): 2.35846, 1.59226, 1.19628
Dipole moment mu (Debye): 1.8594
Isotropic polarizability alpha (Bohr^3): 67.79
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2642
Electronic spatial extent r2 (Bohr^2): 1068.8018
Zero-point vibrational energy (Hartree): 0.148257
Internal energy at 0 K (Hartree): -476.243181
Internal energy at 298.15 K (Hartree): -476.234589
Enthalpy at 298.15 K (Hartree): -476.233645
Free energy at 298.15 K (Hartree): -476.276514
Heat capacity at 298.15 K (cal/mol K): 33.19
Atomization energy at 0 K (kcal/mol): -1712.638978394
Atomization energy at 298.15 K (kcal/mol): -1723.2445080031
Atomization enthalpy at 298.15 K (kcal/mol): -1733.3204200161
Atomization free energy at 298.15 K (kcal/mol): -1590.166164337