Molecule SMILES: NC(=O)OC1CC(O)C1
Rotational constants A, B, C (GHz): 4.69366, 0.78386, 0.7464
Dipole moment mu (Debye): 2.2612
Isotropic polarizability alpha (Bohr^3): 69.22
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): 0.0562
HOMO-LUMO gap (Hartree): 0.3185
Electronic spatial extent r2 (Bohr^2): 1521.7505
Zero-point vibrational energy (Hartree): 0.146797
Internal energy at 0 K (Hartree): -476.253277
Internal energy at 298.15 K (Hartree): -476.243954
Enthalpy at 298.15 K (Hartree): -476.243009
Free energy at 298.15 K (Hartree): -476.288614
Heat capacity at 298.15 K (cal/mol K): 34.037
Atomization energy at 0 K (kcal/mol): -1718.9743092581
Atomization energy at 298.15 K (kcal/mol): -1729.121129788
Atomization enthalpy at 298.15 K (kcal/mol): -1739.196414292
Atomization free energy at 298.15 K (kcal/mol): -1597.759023237