Molecule SMILES: COC=NCC(C)O
Rotational constants A, B, C (GHz): 4.777, 0.92337, 0.8175
Dipole moment mu (Debye): 1.975
Isotropic polarizability alpha (Bohr^3): 72.09
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.2599
Electronic spatial extent r2 (Bohr^2): 1430.5375
Zero-point vibrational energy (Hartree): 0.162396
Internal energy at 0 K (Hartree): -402.187243
Internal energy at 298.15 K (Hartree): -402.177103
Enthalpy at 298.15 K (Hartree): -402.176159
Free energy at 298.15 K (Hartree): -402.223014
Heat capacity at 298.15 K (cal/mol K): 34.558
Atomization energy at 0 K (kcal/mol): -1717.7186637491
Atomization energy at 298.15 K (kcal/mol): -1728.24136217
Atomization enthalpy at 298.15 K (kcal/mol): -1738.910897697
Atomization free energy at 298.15 K (kcal/mol): -1592.787896939