Molecule SMILES: COC=NCCCO
Rotational constants A, B, C (GHz): 5.01987, 0.70078, 0.6245
Dipole moment mu (Debye): 2.063
Isotropic polarizability alpha (Bohr^3): 72.65
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0269
HOMO-LUMO gap (Hartree): 0.2719
Electronic spatial extent r2 (Bohr^2): 1753.162
Zero-point vibrational energy (Hartree): 0.163062
Internal energy at 0 K (Hartree): -402.179567
Internal energy at 298.15 K (Hartree): -402.169396
Enthalpy at 298.15 K (Hartree): -402.168452
Free energy at 298.15 K (Hartree): -402.215963
Heat capacity at 298.15 K (cal/mol K): 33.788
Atomization energy at 0 K (kcal/mol): -1712.9019046651
Atomization energy at 298.15 K (kcal/mol): -1723.4051503071
Atomization enthalpy at 298.15 K (kcal/mol): -1734.074685834
Atomization free energy at 298.15 K (kcal/mol): -1588.36333098