Molecule SMILES: CC1(COC(N)=O)CO1
Rotational constants A, B, C (GHz): 3.78468, 0.90681, 0.87712
Dipole moment mu (Debye): 1.0762
Isotropic polarizability alpha (Bohr^3): 68.8
HOMO energy (Hartree): -0.2638
LUMO energy (Hartree): 0.0532
HOMO-LUMO gap (Hartree): 0.317
Electronic spatial extent r2 (Bohr^2): 1374.2657
Zero-point vibrational energy (Hartree): 0.145744
Internal energy at 0 K (Hartree): -476.248463
Internal energy at 298.15 K (Hartree): -476.238785
Enthalpy at 298.15 K (Hartree): -476.237841
Free energy at 298.15 K (Hartree): -476.284056
Heat capacity at 298.15 K (cal/mol K): 34.665
Atomization energy at 0 K (kcal/mol): -1715.9534809321
Atomization energy at 298.15 K (kcal/mol): -1725.8775357671
Atomization enthalpy at 298.15 K (kcal/mol): -1735.9534477801
Atomization free energy at 298.15 K (kcal/mol): -1594.898837215