Molecule SMILES: CC(O)C1=NCC(C)O1
Rotational constants A, B, C (GHz): 3.22209, 1.11283, 0.9141
Dipole moment mu (Debye): 3.3215
Isotropic polarizability alpha (Bohr^3): 76.34
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2739
Electronic spatial extent r2 (Bohr^2): 1334.0585
Zero-point vibrational energy (Hartree): 0.170213
Internal energy at 0 K (Hartree): -440.31611
Internal energy at 298.15 K (Hartree): -440.306548
Enthalpy at 298.15 K (Hartree): -440.305604
Free energy at 298.15 K (Hartree): -440.351214
Heat capacity at 298.15 K (cal/mol K): 34.779
Atomization energy at 0 K (kcal/mol): -1894.735815104
Atomization energy at 298.15 K (kcal/mol): -1906.51039398
Atomization enthalpy at 298.15 K (kcal/mol): -1917.772298003
Atomization free energy at 298.15 K (kcal/mol): -1760.2593813861