Molecule SMILES: COC=NCC(C)CO
Rotational constants A, B, C (GHz): 3.59002, 0.62514, 0.58812
Dipole moment mu (Debye): 2.3712
Isotropic polarizability alpha (Bohr^3): 82.55
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2615
Electronic spatial extent r2 (Bohr^2): 1954.8357
Zero-point vibrational energy (Hartree): 0.190929
Internal energy at 0 K (Hartree): -441.467677
Internal energy at 298.15 K (Hartree): -441.456102
Enthalpy at 298.15 K (Hartree): -441.455158
Free energy at 298.15 K (Hartree): -441.505794
Heat capacity at 298.15 K (cal/mol K): 39.426
Atomization energy at 0 K (kcal/mol): -1989.502851793
Atomization energy at 298.15 K (kcal/mol): -2001.7913605401
Atomization enthalpy at 298.15 K (kcal/mol): -2014.239256573
Atomization free energy at 298.15 K (kcal/mol): -1843.54614092