Molecule SMILES: CC(C)(COC(=O)N)O
Rotational constants A, B, C (GHz): 3.17373, 1.01644, 0.94789
Dipole moment mu (Debye): 2.6602
Isotropic polarizability alpha (Bohr^3): 71.99
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0441
HOMO-LUMO gap (Hartree): 0.298
Electronic spatial extent r2 (Bohr^2): 1340.5742
Zero-point vibrational energy (Hartree): 0.168643
Internal energy at 0 K (Hartree): -477.478991
Internal energy at 298.15 K (Hartree): -477.468665
Enthalpy at 298.15 K (Hartree): -477.467721
Free energy at 298.15 K (Hartree): -477.514091
Heat capacity at 298.15 K (cal/mol K): 38.462
Atomization energy at 0 K (kcal/mol): -1860.2692557701
Atomization energy at 298.15 K (kcal/mol): -1871.563790261
Atomization enthalpy at 298.15 K (kcal/mol): -1882.825694284
Atomization free energy at 298.15 K (kcal/mol): -1725.5342883441