Molecule SMILES: COC(=N)C(C)CCO
Rotational constants A, B, C (GHz): 3.70465, 0.7109, 0.64412
Dipole moment mu (Debye): 2.4556
Isotropic polarizability alpha (Bohr^3): 80.26
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.2923
Electronic spatial extent r2 (Bohr^2): 1789.6206
Zero-point vibrational energy (Hartree): 0.192177
Internal energy at 0 K (Hartree): -441.488666
Internal energy at 298.15 K (Hartree): -441.477487
Enthalpy at 298.15 K (Hartree): -441.476542
Free energy at 298.15 K (Hartree): -441.525879
Heat capacity at 298.15 K (cal/mol K): 39.05
Atomization energy at 0 K (kcal/mol): -2002.6736381941
Atomization energy at 298.15 K (kcal/mol): -2015.2106405051
Atomization enthalpy at 298.15 K (kcal/mol): -2027.657909029
Atomization free energy at 298.15 K (kcal/mol): -1856.149659185