Molecule SMILES: CCN=C(C)OCCO
Rotational constants A, B, C (GHz): 3.29173, 0.7187, 0.62518
Dipole moment mu (Debye): 2.192
Isotropic polarizability alpha (Bohr^3): 83.23
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0276
HOMO-LUMO gap (Hartree): 0.2748
Electronic spatial extent r2 (Bohr^2): 1855.5995
Zero-point vibrational energy (Hartree): 0.191319
Internal energy at 0 K (Hartree): -441.49222
Internal energy at 298.15 K (Hartree): -441.480855
Enthalpy at 298.15 K (Hartree): -441.479911
Free energy at 298.15 K (Hartree): -441.531298
Heat capacity at 298.15 K (cal/mol K): 38.985
Atomization energy at 0 K (kcal/mol): -2004.90380518
Atomization energy at 298.15 K (kcal/mol): -2017.3240908171
Atomization enthalpy at 298.15 K (kcal/mol): -2029.77198685
Atomization free energy at 298.15 K (kcal/mol): -1859.550130456