Molecule SMILES: CN=COCCCOC
Rotational constants A, B, C (GHz): 13.34489, 0.39428, 0.3876
Dipole moment mu (Debye): 3.7818
Isotropic polarizability alpha (Bohr^3): 86.25
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2727
Electronic spatial extent r2 (Bohr^2): 2813.5791
Zero-point vibrational energy (Hartree): 0.190794
Internal energy at 0 K (Hartree): -441.466094
Internal energy at 298.15 K (Hartree): -441.454529
Enthalpy at 298.15 K (Hartree): -441.453585
Free energy at 298.15 K (Hartree): -441.505429
Heat capacity at 298.15 K (cal/mol K): 38.093
Atomization energy at 0 K (kcal/mol): -1988.5095050461
Atomization energy at 298.15 K (kcal/mol): -2000.8042888831
Atomization enthalpy at 298.15 K (kcal/mol): -2013.252184916
Atomization free energy at 298.15 K (kcal/mol): -1843.317100135