Molecule SMILES: COC=NCCCCO
Rotational constants A, B, C (GHz): 7.98321, 0.39195, 0.38924
Dipole moment mu (Debye): 2.5041
Isotropic polarizability alpha (Bohr^3): 85.51
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.271
Electronic spatial extent r2 (Bohr^2): 2779.6414
Zero-point vibrational energy (Hartree): 0.191335
Internal energy at 0 K (Hartree): -441.472133
Internal energy at 298.15 K (Hartree): -441.460579
Enthalpy at 298.15 K (Hartree): -441.459635
Free energy at 298.15 K (Hartree): -441.511027
Heat capacity at 298.15 K (cal/mol K): 38.57
Atomization energy at 0 K (kcal/mol): -1992.299031897
Atomization energy at 298.15 K (kcal/mol): -2004.600718333
Atomization enthalpy at 298.15 K (kcal/mol): -2017.048614366
Atomization free energy at 298.15 K (kcal/mol): -1846.8298955171