Molecule SMILES: COC=NCCC(C)O
Rotational constants A, B, C (GHz): 5.64902, 0.48311, 0.46476
Dipole moment mu (Debye): 2.4778
Isotropic polarizability alpha (Bohr^3): 85.31
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2675
Electronic spatial extent r2 (Bohr^2): 2393.7701
Zero-point vibrational energy (Hartree): 0.190781
Internal energy at 0 K (Hartree): -441.479033
Internal energy at 298.15 K (Hartree): -441.467591
Enthalpy at 298.15 K (Hartree): -441.466647
Free energy at 298.15 K (Hartree): -441.517398
Heat capacity at 298.15 K (cal/mol K): 39.242
Atomization energy at 0 K (kcal/mol): -1996.6288439971
Atomization energy at 298.15 K (kcal/mol): -2009.000811441
Atomization enthalpy at 298.15 K (kcal/mol): -2021.448707474
Atomization free energy at 298.15 K (kcal/mol): -1850.827755356