Molecule SMILES: NC(=O)C1CC(CO)O1
Rotational constants A, B, C (GHz): 3.19299, 1.0289, 0.90171
Dipole moment mu (Debye): 1.3404
Isotropic polarizability alpha (Bohr^3): 67.95
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2645
Electronic spatial extent r2 (Bohr^2): 1305.5843
Zero-point vibrational energy (Hartree): 0.147141
Internal energy at 0 K (Hartree): -476.234436
Internal energy at 298.15 K (Hartree): -476.22511
Enthalpy at 298.15 K (Hartree): -476.224165
Free energy at 298.15 K (Hartree): -476.2697
Heat capacity at 298.15 K (cal/mol K): 33.705
Atomization energy at 0 K (kcal/mol): -1707.1514121891
Atomization energy at 298.15 K (kcal/mol): -1717.2963501921
Atomization enthalpy at 298.15 K (kcal/mol): -1727.371634696
Atomization free energy at 298.15 K (kcal/mol): -1585.8903180111